From 7fbb08a7d029f1baf7b5a2a1a537871bb2456286 Mon Sep 17 00:00:00 2001
From: "Himanen, Lauri (himanel1)" <lauri.himanen@aalto.fi>
Date: Fri, 13 Nov 2015 09:56:26 +0200
Subject: [PATCH] Added XMLEngine, added profiling tools
---
.gitignore | 2 +-
README.md | 26 +-
cp2kparser/engines/cp2kinputengine.py | 74 +-
.../xml/cp2k_262/cp2k_input.xml | 159130 +++++++++++++++
.../xml/cp2k_262/references.html | 778 +
.../xml/cp2k_262/units.html | 82 +
cp2kparser/engines/xmlengine.py | 34 +
cp2kparser/implementation/parser.py | 83 +-
cp2kparser/tests/cp2k_2.6.2/analyze.py | 10 +
cp2kparser/tests/cp2k_2.6.2/profile_file | Bin 0 -> 61733 bytes
cp2kparser/tests/cp2k_2.6.2/run_tests.py | 12 +-
cp2kparser/setup.py => setup.py | 2 +-
12 files changed, 160179 insertions(+), 54 deletions(-)
create mode 100644 cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/cp2k_input.xml
create mode 100644 cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/references.html
create mode 100644 cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/units.html
create mode 100644 cp2kparser/engines/xmlengine.py
create mode 100644 cp2kparser/tests/cp2k_2.6.2/analyze.py
create mode 100644 cp2kparser/tests/cp2k_2.6.2/profile_file
rename cp2kparser/setup.py => setup.py (88%)
diff --git a/.gitignore b/.gitignore
index d477103..29d6c55 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,2 +1,2 @@
-cp2kparser/cp2kparser.egg-info
+cp2kparser.egg-info
*.pyc
diff --git a/README.md b/README.md
index 1f3734a..c734432 100644
--- a/README.md
+++ b/README.md
@@ -52,6 +52,11 @@ repository where other developers can improve and extend them. One should also
write tests for the engines that would validate their behaviour and ease the
performance analysis.
+The engine classes work also as interfaces. You can change the engine behaviour
+while maintaining the same API in the parsers. For example one might improve
+the performance of an engine but if the function calls remain the same no other
+code has to be changed.
+
Currently implemented engines that could be reused (not tested properly yet):
- RegexEngine: For parsing text files with regular expressions. Uses the re2
library if available (falls back to default python regex implementation if
@@ -83,6 +88,21 @@ cp2kparser the file cp2kparser/generics/logconfig.py defines the behaviour of
the logger. There you can setup the log levels even at a modular level. A more
easily readable formatting is also provided for the log messages.
----
-## Lessons learned
-
+### Testing
+The parsers can become quite complicated and maintaining them without
+systematic testing is perhaps not a good idea. Unittests provide one way to
+test each parseable quantity and python has a very good [library for
+unittesting](https://docs.python.org/2/library/unittest.html).
+
+### Profiling
+The parsers have to be reasonably fast. For some codes there is already
+significant amount of data in the NoMaD repository and the time taken to parse
+it will depend on the performance of the parser. Also each time the parser
+evolves after system deployment, the existing data may have to be reparsed at
+least partially.
+
+By profiling what functions take the most computational time and memory during
+parsing you can identify the bottlenecks in the parser. There are already
+existing profiling tools such as
+[cProfile](https://docs.python.org/2/library/profile.html#module-cProfile)
+which you can plug into your scripts very easily.
diff --git a/cp2kparser/engines/cp2kinputengine.py b/cp2kparser/engines/cp2kinputengine.py
index 13e6724..8ef6a74 100644
--- a/cp2kparser/engines/cp2kinputengine.py
+++ b/cp2kparser/engines/cp2kinputengine.py
@@ -1,5 +1,6 @@
#! /usr/bin/env python
# -*- coding: utf-8 -*-
+import os
from collections import defaultdict
import logging
logger = logging.getLogger(__name__)
@@ -14,20 +15,21 @@ class CP2KInputEngine(object):
has such a clearly defined structure (unlike the output file of CP2K), it
is better to use a dedicated parser instead of regular expressions.
"""
- def __init__(self, cp2k_parser):
+ def __init__(self, parser):
"""
Args:
- cp2k_parser: Instance of a CP2KParser or it's subclass. Allows
+ parser: Instance of a NomadParser or it's subclass. Allows
access to e.g. unified file reading methods.
"""
- self.cp2k_parser = cp2k_parser
+ self.parser = parser
self.root_section = None
+ self.xml_file = None
def parse_input(self):
"""Parses the given CP2K input string"""
# The input file should be quite small, so just get the entire contents
- inp = self.cp2k_parser.get_file_contents("input")
+ inp = self.parser.get_file_contents("input")
root_section = InputSection('CP2K_INPUT')
section_stack = [root_section]
@@ -65,12 +67,22 @@ class CP2KInputEngine(object):
keyword = split[1]
section = self.root_section.get_subsection(section_path, index)
if section is not None:
- return section.get_keyword(keyword)
+ return section.get_keyword(keyword, section_path, self)
def get_parameter(self, path, index=0):
section = self.root_section.get_subsection(path, index)
if section is not None:
- return section.get_parameter()
+ return section.get_parameter(self, path)
+
+ def setup_version_number(self, version_number):
+ xml_file_path = os.path.dirname(__file__) + "/cp2kinputenginedata/xml/cp2k_{}/cp2k_input.xml".format(version_number)
+ self.xml_file = open(xml_file_path, 'r')
+
+ def get_xml_file(self):
+ """Return the file handle that has been reset to the beginning.
+ """
+ self.xml_file.seek(os.SEEK_SET)
+ return self.xml_file
#===============================================================================
@@ -131,9 +143,11 @@ class InputSection(object):
return subsection
return subsection.get_subsection(parts[1])
- def get_keyword(self, keyword, index=0):
- """Finds a keyword specified by a string. If multiple keywords are found with the same
- name, the one specified by the given index (default 0) is returned.
+ def get_keyword(self, keyword, section_path, engine, index=0):
+ """Finds a keyword specified by a string. If multiple keywords are
+ found with the same name, the one specified by the given index (default
+ 0) is returned. If the keyword is not explicitly set, returns the
+ default specified by the cp2k version specific XML file.
Args:
keyword: String indicating the name of the keyword. The name is the
@@ -143,12 +157,25 @@ class InputSection(object):
Returns:
The keyword value (everything else than the first word on the line).
-
"""
- candidates = self.keywords.get(keyword) # [s for s in self.subsections if s.name == parts[0]]
+ candidates = self.keywords.get(keyword)
if not candidates:
- logger.debug("No keywords with name '{}' found in subsection '{}'".format(keyword, self.name))
- return None
+ logger.debug("No keywords with name '{}' found in subsection '{}'. Using the default XML value.".format(keyword, self.name))
+
+ # Form a XPath from the given path
+ xpath = "."
+ sections = section_path.split("/")
+
+ for section in sections:
+ xpath += "/SECTION[NAME='{}']".format(section)
+ xpath += "/KEYWORD[NAME='{}']/DEFAULT_VALUE".format(keyword)
+
+ xml_file = engine.get_xml_file()
+ xmlengine = engine.parser.xmlengine
+ result = xmlengine.parse(xml_file, xpath)
+
+ return result[0].text
+
elif len(candidates) > 1:
logger.warning("Multiple keywords found with name '{}'. If no index is given, the first occurence in the input file is returned.".format(keyword))
try:
@@ -157,7 +184,24 @@ class InputSection(object):
logger.error("Invalid keyword index given.")
return result
- def get_parameter(self):
+ def get_parameter(self, engine, path):
+ """Return the SECTION_PARAMETER for this InputSection. If none is
+ explicitly set, return the default specified by the cp2k version
+ specific XML file.
+ """
if self.params is None:
- logger.debug("The section '{}' has no parameters set".format(self.name))
+
+ # Form a XPath from the given path
+ xpath = "."
+ sections = path.split("/")
+
+ for section in sections:
+ xpath += "/SECTION[NAME='{}']".format(section)
+ xpath += "/SECTION_PARAMETERS/LONE_KEYWORD_VALUE"
+
+ xml_file = engine.get_xml_file()
+ xmlengine = engine.parser.xmlengine
+ result = xmlengine.parse(xml_file, xpath)
+ return result[0].text
+
return self.params
diff --git a/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/cp2k_input.xml b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/cp2k_input.xml
new file mode 100644
index 0000000..6c90f99
--- /dev/null
+++ b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/cp2k_input.xml
@@ -0,0 +1,159130 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<?xml-stylesheet type="text/xsl" href="cp2k_input.xsl"?>
+<!DOCTYPE documentElement[
+<!ENTITY quot """>
+<!ENTITY amp "&#38;">
+<!ENTITY apos "'">
+<!ENTITY lt "&#60;">
+<!ENTITY gt ">">
+<!ENTITY nbsp " ">
+<!ENTITY copy "©">
+<!ENTITY deg "°">
+<!ENTITY plusmn "±">
+<!ENTITY sup2 "²">
+<!ENTITY sup3 "³">
+<!ENTITY middot "·">
+<!ENTITY sup1 "¹">
+<!ENTITY Auml "Ä">
+<!ENTITY Aring "Å">
+<!ENTITY Ccedil "Ç">
+<!ENTITY Egrave "È">
+<!ENTITY Eacute "É">
+<!ENTITY Ecirc "Ê">
+<!ENTITY Ograve "Ò">
+<!ENTITY Oacute "Ó">
+<!ENTITY Ocirc "Ô">
+<!ENTITY Ouml "Ö">
+<!ENTITY times "×">
+<!ENTITY Uuml "Ü">
+<!ENTITY agrave "à">
+<!ENTITY aacute "á">
+<!ENTITY acirc "â">
+<!ENTITY auml "ä">
+<!ENTITY aring "å">
+<!ENTITY ccedil "ç">
+<!ENTITY egrave "è">
+<!ENTITY eacute "é">
+<!ENTITY ecirc "ê">
+<!ENTITY ograve "ò">
+<!ENTITY oacute "ó">
+<!ENTITY ocirc "ô">
+<!ENTITY ouml "ö">
+<!ENTITY ugrave "ù">
+<!ENTITY uacute "ú">
+<!ENTITY ucirc "û">
+<!ENTITY uuml "ü">
+<!ENTITY Gamma "Γ">
+<!ENTITY Delta "Δ">
+<!ENTITY Theta "Θ">
+<!ENTITY Lambda "Λ">
+<!ENTITY Xi "Ξ">
+<!ENTITY Pi "Π">
+<!ENTITY Sigma "Σ">
+<!ENTITY Phi "Φ">
+<!ENTITY Psi "Ψ">
+<!ENTITY Omega "Ω">
+<!ENTITY alpha "α">
+<!ENTITY beta "β">
+<!ENTITY gamma "γ">
+<!ENTITY delta "δ">
+<!ENTITY epsilon "ε">
+<!ENTITY zeta "ζ">
+<!ENTITY eta "η">
+<!ENTITY theta "θ">
+<!ENTITY iota "ι">
+<!ENTITY kappa "κ">
+<!ENTITY lambda "λ">
+<!ENTITY mu "μ">
+<!ENTITY nu "ν">
+<!ENTITY xi "ξ">
+<!ENTITY omicron "ο">
+<!ENTITY pi "π">
+<!ENTITY rho "ρ">
+<!ENTITY sigmaf "ς">
+<!ENTITY sigma "σ">
+<!ENTITY tau "τ">
+<!ENTITY upsilon "υ">
+<!ENTITY phi "φ">
+<!ENTITY chi "χ">
+<!ENTITY psi "ψ">
+<!ENTITY omega "ω">
+<!ENTITY thetasym "ϑ">
+<!ENTITY ndash "–">
+<!ENTITY mdash "—">
+<!ENTITY dagger "†">
+<!ENTITY Dagger "‡">
+<!ENTITY bull "…">
+<!ENTITY hellip "…">
+<!ENTITY permil "‰">
+<!ENTITY larr "←">
+<!ENTITY uarr "↑">
+<!ENTITY rarr "→">
+<!ENTITY darr "↓">
+<!ENTITY harr "↔">
+<!ENTITY lArr "⇐">
+<!ENTITY uArr "⇑">
+<!ENTITY rArr "⇒">
+<!ENTITY dArr "⇓">
+<!ENTITY hArr "⇔">
+<!ENTITY forall "∀">
+<!ENTITY part "∂">
+<!ENTITY nabla "∇">
+<!ENTITY isin "∈">
+<!ENTITY notin "∉">
+<!ENTITY ni "∋">
+<!ENTITY prop "∝">
+<!ENTITY infin "∞">
+<!ENTITY ang "∠">
+<!ENTITY and "∧">
+<!ENTITY or "∨">
+<!ENTITY cap "∩">
+<!ENTITY cup "∪">
+<!ENTITY sim "∼">
+<!ENTITY cong "≅">
+<!ENTITY asymp "≈">
+<!ENTITY ne "≠">
+<!ENTITY equiv "≡">
+<!ENTITY le "≤">
+<!ENTITY ge "≥">
+<!ENTITY sub "⊂">
+<!ENTITY sup "⊃">
+<!ENTITY nsub "⊄">
+<!ENTITY sube "⊆">
+<!ENTITY supe "⊇">
+<!ENTITY oplus "⊕">
+<!ENTITY otimes "⊗">
+<!ENTITY perp "⊥">
+<!ENTITY sdot "⋅">
+<!ENTITY lang "〈">
+<!ENTITY rang "〉">
+]>
+<CP2K_INPUT>
+ <CP2K_VERSION>CP2K version 2.6.2</CP2K_VERSION>
+ <CP2K_YEAR>2015</CP2K_YEAR>
+ <COMPILE_DATE>ke 4.11.2015 08.48.42 +0200</COMPILE_DATE>
+ <COMPILE_REVISION>svn:15893</COMPILE_REVISION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GLOBAL</NAME>
+ <DESCRIPTION>Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLACS_GRID</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SQUARE</NAME>
+ <DESCRIPTION>Distribution by matrix blocks</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ROW</NAME>
+ <DESCRIPTION>Distribution by matrix rows</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COLUMN</NAME>
+ <DESCRIPTION>Distribution by matrix columns</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLACS_GRID SQUARE</USAGE>
+ <DESCRIPTION>how to distribute the processors on the 2d grid needed by BLACS (and thus SCALAPACK)</DESCRIPTION>
+ <DEFAULT_VALUE>SQUARE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLACS_REPEATABLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLACS_REPEATABLE</USAGE>
+ <DESCRIPTION>Use a topology for BLACS collectives that is guaranteed to be repeatable on homegeneous architectures</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PREFERRED_DIAG_LIBRARY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SL</NAME>
+ <DESCRIPTION>Standard scalapack: syevd</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SL2</NAME>
+ <DESCRIPTION>Scalapack 2.0: syevr</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ELPA</NAME>
+ <DESCRIPTION>ELPA</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PREFERRED_DIAG_LIBRARY ELPA</USAGE>
+ <DESCRIPTION>Specifies the DIAGONALIZATION library. If not availabe ....</DESCRIPTION>
+ <DEFAULT_VALUE>SL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PREFERRED_FFT_LIBRARY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FFTSG</NAME>
+ <DESCRIPTION>Stefan Goedecker''s FFT (FFTSG), always available,will be used in case a FFT lib is specified and not available</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FFTW3</NAME>
+ <DESCRIPTION>a fast portable FFT library. Recommended.See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FFTW</NAME>
+ <DESCRIPTION>Same as FFTW3 (for compatability with CP2K 2.3)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PREFERRED_FFT_LIBRARY FFTW3</USAGE>
+ <DESCRIPTION>Specifies the FFT library which should be preferred. If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in the same grids, i.e. the subset of grids which all FFT libraries can transform. See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, or older results need to be reproduced. FFTW3 is often (close to) optimal, and well tested with CP2K.</DESCRIPTION>
+ <DEFAULT_VALUE>FFTW3</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Frigo2005</NAME>
+ <NUMBER>59</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FFTW_WISDOM_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FFTW_WISDOM_FILE_NAME wisdom.dat</USAGE>
+ <DESCRIPTION>The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). Note that wisdom is not transferable between different computer (architectures). Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.</DESCRIPTION>
+ <DEFAULT_VALUE>/etc/fftw/wisdom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FFTW_PLAN_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ESTIMATE</NAME>
+ <DESCRIPTION>Quick estimate, no runtime measurements.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEASURE</NAME>
+ <DESCRIPTION>Quick measurement, somewhat faster FFTs.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PATIENT</NAME>
+ <DESCRIPTION>Measurements trying a wider range of possibilities.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXHAUSTIVE</NAME>
+ <DESCRIPTION>Measurements trying all possibilities - use with caution.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FFTW_PLAN_TYPE PATIENT</USAGE>
+ <DESCRIPTION>FFTW can have improved performance if it is allowed to plan with explicit measurements which strategy is best for a given FFT. While a plan based on measurements is generally faster, differences in machine load will lead to different plans for the same input file, and thus numerics for the FFTs will be slightly different from run to run.PATIENT planning is recommended for long ab initio MD runs.</DESCRIPTION>
+ <DEFAULT_VALUE>ESTIMATE</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Frigo2005</NAME>
+ <NUMBER>59</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTENDED_FFT_LENGTHS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTENDED_FFT_LENGTHS</USAGE>
+ <DESCRIPTION>Use fft library specific values for the allows number of points in FFTs. The default is to use the internal FFT lengths. For external fft libraries this may create an error at the external library level, because the length provided by cp2k is not supported by the external library. In this case switch on this keyword to obtain, with certain fft libraries, lengths matching the external fft library lengths, or larger allowed grids, or grids that more precisely match a given cutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. A change of FFT library must therefore be considered equivalent to a change of basis, which implies a change of total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FFT_POOL_SCRATCH_LIMIT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FFT_POOL_SCRATCH_LIMIT <INTEGER></USAGE>
+ <DESCRIPTION>Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit</DESCRIPTION>
+ <DEFAULT_VALUE>15</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALLTOALL_SGL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALLTOALL_SGL YES</USAGE>
+ <DESCRIPTION>All-to-all communication (FFT) should use single precision</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_LEVEL</NAME>
+ <NAME type="alias">IOLEVEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION>Almost no output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION>Little output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION>Quite some output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION>Lots of output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Everything is written out, useful for debugging purposes only</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_LEVEL HIGH</USAGE>
+ <DESCRIPTION>How much output is written out.</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROGRAM_NAME</NAME>
+ <NAME type="alias">PROGRAM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>Runs single atom calculations</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FARMING</NAME>
+ <DESCRIPTION>Runs N independent jobs in a single run</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TEST</NAME>
+ <DESCRIPTION>Do some benchmarking and testing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Runs one of the CP2K package</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_INPUT</NAME>
+ <DESCRIPTION>A tool do optimize parameters in a CP2K input</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_BASIS</NAME>
+ <DESCRIPTION>A tool to create a MOLOPT or ADMM basis for a given set of training structures</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TMC</NAME>
+ <DESCRIPTION>Runs Tree Monte Carlo algorithm using additional input file(s)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MC_ANALYSIS</NAME>
+ <DESCRIPTION>Runs (Tree) Monte Carlo trajectory file analysis</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SWARM</NAME>
+ <DESCRIPTION>Runs swarm based calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROGRAM_NAME <STRING></USAGE>
+ <DESCRIPTION>Which program should be run</DESCRIPTION>
+ <DEFAULT_VALUE>CP2K</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROJECT_NAME</NAME>
+ <NAME type="alias">PROJECT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROJECT_NAME <STRING></USAGE>
+ <DESCRIPTION>Name of the project (used to build the name of the trajectory, and other files generated by the program)</DESCRIPTION>
+ <DEFAULT_VALUE>PROJECT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUTPUT_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUTPUT_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Name of the output file. Relevant only if automatically started (through farming for example). If empty uses the project name as basis for it.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RUN_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Perform no tasks</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Computes energy</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ENERGY_FORCE</NAME>
+ <DESCRIPTION>Computes energy and forces</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MD</NAME>
+ <DESCRIPTION>Molecular Dynamics</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEO_OPT</NAME>
+ <DESCRIPTION>Geometry Optimization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MC</NAME>
+ <DESCRIPTION>Monte Carlo</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPECTRA</NAME>
+ <DESCRIPTION>Computes absorption Spectra</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Performs a Debug analysis</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BSSE</NAME>
+ <DESCRIPTION>Basis set superposition error</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LR</NAME>
+ <DESCRIPTION>Linear Response</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PINT</NAME>
+ <DESCRIPTION>Path integral</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VIBRATIONAL_ANALYSIS</NAME>
+ <DESCRIPTION>Vibrational analysis</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BAND</NAME>
+ <DESCRIPTION>Band methods</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CELL_OPT</NAME>
+ <DESCRIPTION>Cell optimization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WFN_OPT</NAME>
+ <DESCRIPTION>Alias for ENERGY</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVEFUNCTION_OPTIMIZATION</NAME>
+ <DESCRIPTION>Alias for ENERGY</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR_DYNAMICS</NAME>
+ <DESCRIPTION>Alias for MD</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEOMETRY_OPTIMIZATION</NAME>
+ <DESCRIPTION>Alias for GEO_OPT</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MONTECARLO</NAME>
+ <DESCRIPTION>Alias for MC</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ELECTRONIC_SPECTRA</NAME>
+ <DESCRIPTION>Alias for SPECTRA</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LINEAR_RESPONSE</NAME>
+ <DESCRIPTION>Alias for LR</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NORMAL_MODES</NAME>
+ <DESCRIPTION>Alias for VIBRATIONAL_ANALYSIS</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RT_PROPAGATION</NAME>
+ <DESCRIPTION>Real Time propagation run (fixed ionic positions)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EHRENFEST_DYN</NAME>
+ <DESCRIPTION>Ehrenfest dynamics (using real time propagation of the wavefunction)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TAMC</NAME>
+ <DESCRIPTION>Temperature Accelerated Monte Carlo (TAMC)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TMC</NAME>
+ <DESCRIPTION>Tree Monte Carlo (TMC), a pre-sampling MC algorithm</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DRIVER</NAME>
+ <DESCRIPTION>i-PI driver mode</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RUN_TYPE MD</USAGE>
+ <DESCRIPTION>Type of run that you want to perform Geometry optimization, md, montecarlo,...</DESCRIPTION>
+ <DEFAULT_VALUE>ENERGY_FORCE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WALLTIME</NAME>
+ <NAME type="alias">WALLTI</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WALLTIME {real} or {HH:MM:SS}</USAGE>
+ <DESCRIPTION>Maximum execution time for this run. Time in seconds or in HH:MM:SS.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ECHO_INPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ECHO_INPUT NO</USAGE>
+ <DESCRIPTION>If the input should be echoed to the output with all the defaults made explicit</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ECHO_ALL_HOSTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ECHO_ALL_HOSTS NO</USAGE>
+ <DESCRIPTION>Echo a list of hostname and pid for all MPI processes.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRACE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRACE</USAGE>
+ <DESCRIPTION>If a debug trace of the execution of the program should be written</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRACE_MASTER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRACE_MASTER</USAGE>
+ <DESCRIPTION>For parallel TRACEd runs: only the master node writes output.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRACE_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRACE_MAX 100</USAGE>
+ <DESCRIPTION>Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.</DESCRIPTION>
+ <DEFAULT_VALUE>2147483647</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRACE_ROUTINES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRACE_ROUTINES {routine_name1} {routine_name2} ...</USAGE>
+ <DESCRIPTION>A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FLUSH_SHOULD_FLUSH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FLUSH_SHOULD_FLUSH</USAGE>
+ <DESCRIPTION>Flush output regularly, enabling this option might degrade performance significantly on certain machines.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALLGRAPH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No callgraph gets written</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASTER</NAME>
+ <DESCRIPTION>Only the master process writes his callgraph</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION>All processes write their callgraph (into a separate files).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALLGRAPH <NONE|MASTER|ALL></USAGE>
+ <DESCRIPTION>At the end of the run write a callgraph to file, which contains detailed timing informations. This callgraph can be viewed e.g. with the open-source program kcachegrind.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>MASTER</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALLGRAPH_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALLGRAPH_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Name of the callgraph file, which is writte a the end of the run. If not specified the project name will be used as filename.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SEED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SEED <INTEGER></USAGE>
+ <DESCRIPTION>Initial seed for the global (pseudo)random number generator to create a stream of normally Gaussian distributed random numbers.</DESCRIPTION>
+ <DEFAULT_VALUE>2000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAVE_MEM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SAVE_MEM</USAGE>
+ <DESCRIPTION>Some sections of the input structure are deallocated when not needed, and reallocated only when used. This reduces the required maximum memory</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENABLE_UNSUPPORTED_FEATURES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENABLE_UNSUPPORTED_FEATURES <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the usage of unsupported features in a release version. It affects ONLY release versions of CP2K (no effects on development versions).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>TIMINGS</NAME>
+ <DESCRIPTION>Controls the printing of the timing report at the end of CP2K execution</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">THRESHOLD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>THRESHOLD <real></USAGE>
+ <DESCRIPTION>Specify % of CPUTIME above which the contribution will be inserted in the final timing report (e.g. 0.02 = 2%)</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SORT_BY_SELF_TIME</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SORT_BY_SELF_TIME on</USAGE>
+ <DESCRIPTION>Sort the final timing report by the average self (exclusive) time instead of the total (inclusive) time of a routine</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>REFERENCES</NAME>
+ <DESCRIPTION>Controls the printing of the references relevant to the calculations performed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of initialization controlled by the global section</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>controls the printing of physical and mathematical constants</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIC_DATA_TYPES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Controls the printing of the basic data types.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PHYSCON</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>if the printkey is active prints the physical constants</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPHERICAL_HARMONICS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>if the printkey is active prints the spherical harmonics</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RNG_MATRICES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints the transformation matrices used by the random number generator</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RNG_CHECK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Performs a check of the global (pseudo)random number generator (RNG) and prints the result</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GLOBAL_GAUSSIAN_RNG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints the initial status of the global Gaussian (pseudo)random number stream which is mostly used for the velocity initialization</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HPM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>if the keyword is active controls the printing of the hpm info (if linked as external library, on IBM only)</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FM</NAME>
+ <DESCRIPTION>Configuration options for the full matrices.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NROW_BLOCKS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the number of rows per scalapack block in the creation of block cyclic dense matrices</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NCOL_BLOCKS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the number of columns per scalapack block in the creation of vlock cyclic dense matrices</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_BLOCK_SIZE</USAGE>
+ <DESCRIPTION>Ensure for small matrices that the layout is compatible with bigger ones, i.e. no subdivision is performed (can break LAPACK!!!).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_MATRIX_MULTIPLICATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PDGEMM</NAME>
+ <DESCRIPTION>Standard scalapack: pdgemm</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DBCSR_MM</NAME>
+ <DESCRIPTION>DBCSR_MM is employed. This needs local transformation of the matrices</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_MATRIX_MULTIPLICATION ELPA</USAGE>
+ <DESCRIPTION>Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems pdgemm is recommended on system with GPU is optimized and can give better performance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The perfomance on GPU's dependes crucially on the BLOCK_SIZES. Make sure optimized kernels are available.</DESCRIPTION>
+ <DEFAULT_VALUE>PDGEMM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MACHINE_ARCH</NAME>
+ <DESCRIPTION>Configuration options for the machine architecture.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_RESUME</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_RESUME TRUE</USAGE>
+ <DESCRIPTION>Print the compute node architecture number of components.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_FULL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_FULL TRUE</USAGE>
+ <DESCRIPTION>Print full machine architecture</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_BRANCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_BRANCH TRUE</USAGE>
+ <DESCRIPTION>Print machine architecture component organization.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_THREAD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_THREAD TRUE</USAGE>
+ <DESCRIPTION>Print the threads binding in the machine.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_THREAD_CUR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_THREAD_CUR TRUE</USAGE>
+ <DESCRIPTION>Print the current threads binding in the machine.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_PROC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_PROC TRUE</USAGE>
+ <DESCRIPTION>Print the process binding in the machine.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCHED_THREAD</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCHED_THREAD type (N=none, L=linear, I=interleaved, G=group,M=manual,D=default)</USAGE>
+ <DESCRIPTION>Enable thread scheduling on the compute node.</DESCRIPTION>
+ <DEFAULT_VALUE>D</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCHED_MPI</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCHED_MPI type (N=none, L=linear, I=interleaved, G=group, M=manual, D=Default)</USAGE>
+ <DESCRIPTION>Enable process scheduling on the compute node.</DESCRIPTION>
+ <DEFAULT_VALUE>D</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEM_POL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEM_POL type (D=default, L=local, I=interleave, M=manual )</USAGE>
+ <DESCRIPTION>Enable memory binding on the compute node.</DESCRIPTION>
+ <DEFAULT_VALUE>X</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROCESS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROCESS 0 1 2 NMPI</USAGE>
+ <DESCRIPTION>Core ID for each MPI process of a compute node. It will be used to place the MPI process.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">THREAD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>THREAD 0 1 2 NThreads</USAGE>
+ <DESCRIPTION>Core ID for each thread of a compute node. It will be used to place the thread.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY 0 1 2 NMPI</USAGE>
+ <DESCRIPTION>The memory banks ID for each MPI process. It will beuse to set memory bank of the MPI process</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MPI_REORDERING</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MPI_REORDERING type (D=none H=hilbert P=peano N=snake curve R=round-robin, F=hilbert-peano, S=switch pairs, C=cannon, O=own ordering)</USAGE>
+ <DESCRIPTION>Apply a global MPI reordering for the run</DESCRIPTION>
+ <DEFAULT_VALUE>N</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DBCSR</NAME>
+ <DESCRIPTION>Configuration options for the DBCSR library.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Borstnik2014</NAME>
+ <NUMBER>138</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBCOMMUNICATORS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>subcommunicators T</USAGE>
+ <DESCRIPTION>Use MPI subcommunicators for transfers that are limited to process grid rows and columns.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMBINED_TYPES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>combined_types T</USAGE>
+ <DESCRIPTION>Combine matrix index and data into a single MPI derived data type for communication (avoid using).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_MPI_ALLOCATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_MPI_allocation T</USAGE>
+ <DESCRIPTION>Allow use of MPI-allocated memory for potentially faster network communication.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_STACK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mm_stack_size 1000</USAGE>
+ <DESCRIPTION>Size of multiplication parameter stack. A negative value leaves the decision up to DBCSR.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_DRIVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BLAS</NAME>
+ <DESCRIPTION>BLAS (requires the BLAS library at link time)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MATMUL</NAME>
+ <DESCRIPTION>Fortran MATMUL</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SMM</NAME>
+ <DESCRIPTION>Library optimised for Small Matrix Multiplies (requires the SMM library at link time)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ACC</NAME>
+ <DESCRIPTION>ACC (requires an accelerator backend)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mm_driver blas</USAGE>
+ <DESCRIPTION>Select which routines to use for matrix block multiplications.</DESCRIPTION>
+ <DEFAULT_VALUE>SMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_SIZE_MNK_STACKS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n_size_mnk_stacks 2</USAGE>
+ <DESCRIPTION>Number of stacks to use for distinct atomic sizes (e.g., 2 for a system of mostly waters). A negative value leaves the decision up to DBCSR.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_COMM_THREAD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_comm_thread T</USAGE>
+ <DESCRIPTION>During multiplication, use a thread to periodically poll MPI to progress outstanding message completions. This is beneficial on systems without a DMA-capable network adapter e.g. Cray XE6.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ELEMENTS_PER_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ELEMENTS_PER_BLOCK 32</USAGE>
+ <DESCRIPTION>Default block size for turning dense matrices in blocked ones</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMM_THREAD_LOAD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>comm_thread_load 50</USAGE>
+ <DESCRIPTION>If a communications thread is used, specify how much multiplication workload (%) the thread should perform in addition to communication tasks. A negative value leaves the decision up to DBCSR.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTREC_LIMIT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Recursion limit of cache oblivious multrec algorithm.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ACC</NAME>
+ <DESCRIPTION>Configuration options for the ACC-Driver.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRIORITY_BUFFERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of transfer-buffers associated with high priority streams.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POSTERIOR_BUFFERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of transfer-buffers associated with low priority streams.</DESCRIPTION>
+ <DEFAULT_VALUE>80</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRIORITY_STREAMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of acc streams created with high priority.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POSTERIOR_STREAMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of acc streams created with low priority.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVOID_AFTER_BUSY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If enabled, stacks are not processed by the acc-driver after it has signaled congestion during a round of flushing. For the next round of flusing the driver is used again.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_FLOP_PROCESS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Only process stacks with more than the given number of floating-point operations per stack-entry (2*m*n*k).</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_FLOP_SORT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Only sort stacks with more than the given number of floating-point operations per stack-entry (2*m*n*k). Alternatively, the stacks are roughly ordered through a binning-scheme by Peter Messmer.</DESCRIPTION>
+ <DEFAULT_VALUE>4000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROCESS_INHOMOGENOUS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If enabled, inhomogenous stacks are also processed by the acc driver.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BINNING_NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of bins used when ordering the stacks with the binning-scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>4096</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BINNING_BINSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Size of bins used when ordering the stacks with the binning-scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TEST</NAME>
+ <DESCRIPTION>Tests to perform on the supported libraries.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY <REAL></USAGE>
+ <DESCRIPTION>Set the maximum amount of memory allocated for a given test (in bytes)</DESCRIPTION>
+ <DEFAULT_VALUE>2.56000000E+08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COPY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>copy 10</USAGE>
+ <DESCRIPTION>Tests the performance to copy two vectors.The results of these tests allow to determine the size of the cache of the CPU. This can be used to optimize the performance of theFFTSG library. Tests are repeated the given number of times.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MATMUL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>matmul 10</USAGE>
+ <DESCRIPTION>Tests the performance of different kinds of matrix matrix multiply kernels for the F95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DGEMM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DGEMM 10</USAGE>
+ <DESCRIPTION>Tests the performance of different kinds of matrix matrix multiply kernels for the BLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FFT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>fft 10</USAGE>
+ <DESCRIPTION>Tests the performance of all available FFT libraries for 3D FFTs Tests are repeated the given number of times.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERI</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eri 1</USAGE>
+ <DESCRIPTION>Tests the performance and correctness of ERI libraries</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CLEBSCH_GORDON</NAME>
+ <NAME type="alias">CLEBSCH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>clebsch_gordon 10</USAGE>
+ <DESCRIPTION>Tests the Clebsch-Gordon Coefficients. Tests are repeated the given number of times.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MPI</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mpi 6</USAGE>
+ <DESCRIPTION>Tests mpi, quickly adapted benchmark code,will ONLY work on an even number of CPUs. comm is the relevant, initialized communicator. This test will produce messages of the size 8*10**requested_size, where requested_size is the value given to this keyword</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOM_NUMBER_GENERATOR</NAME>
+ <NAME type="alias">RNG</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>rng 1000000</USAGE>
+ <DESCRIPTION> Tests the parallel random number generator (RNG)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>GRID_INFORMATION</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the PW and RS grid structures (ONLY for TEST run).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of tests output</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RS_PW_TRANSFER</NAME>
+ <DESCRIPTION>Describes how to benchmark the rs_pw_transfer routines.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_DIMENSIONS 128 128 128</USAGE>
+ <DESCRIPTION>Specify the number of grid points (not all grid points are allowed)</DESCRIPTION>
+ <DEFAULT_VALUE>128 128 128</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_SIZE 17</USAGE>
+ <DESCRIPTION>number of grid points of the halo</DESCRIPTION>
+ <DEFAULT_VALUE>17</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_LOOP 100</USAGE>
+ <DESCRIPTION>Number of rs_pw_transfers being timed</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RS2PW</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>rs2pw TRUE</USAGE>
+ <DESCRIPTION>should the direction be rs2pw (pw2rs otherwise)</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>RS_GRID</NAME>
+ <DESCRIPTION>Set options that influence how the realspace grids are being distributed in parallel runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>AUTOMATIC</NAME>
+ <DESCRIPTION>Use heuristic rules to decide between distributed and replicated</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DISTRIBUTED</NAME>
+ <DESCRIPTION>Force a distributed setup if possible</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REPLICATED</NAME>
+ <DESCRIPTION>Force a replicated setup</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_TYPE DISTRIBUTED</USAGE>
+ <DESCRIPTION>Parallelization strategy.</DESCRIPTION>
+ <DEFAULT_VALUE>AUTOMATIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_LAYOUT</USAGE>
+ <DESCRIPTION>Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTRIBUTED_LEVEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTRIBUTED_LEVEL 1</USAGE>
+ <DESCRIPTION>If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCK_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCK_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY_FACTOR 4.0</USAGE>
+ <DESCRIPTION>A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_REDUCTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_REDUCTION_FACTOR 0.5</USAGE>
+ <DESCRIPTION>Can be used to reduce the halo of the distributed grid (experimental features).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>EIGENSOLVER</NAME>
+ <DESCRIPTION>Benchmark and test the eigensolver routines.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N 1024</USAGE>
+ <DESCRIPTION>Dimension of the square matrix</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_LOOP 10</USAGE>
+ <DESCRIPTION>Number of operations being timed (useful for small matrices).</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIAG_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SYEVD</NAME>
+ <DESCRIPTION>(sca)lapacks syevd</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYEVX</NAME>
+ <DESCRIPTION>(sca)lapacks syevx</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIAG_METHOD syevd</USAGE>
+ <DESCRIPTION>Diagonalization strategy</DESCRIPTION>
+ <DEFAULT_VALUE>SYEVD</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EIGENVALUES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EIGENVALUES 13</USAGE>
+ <DESCRIPTION>number of eigenvalues to be computed (all=<0)</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RANDOM</NAME>
+ <DESCRIPTION>use a random initial matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>READ</NAME>
+ <DESCRIPTION>read a matrix from file MATRIX</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_METHOD RANDOM</USAGE>
+ <DESCRIPTION>Initialization approach</DESCRIPTION>
+ <DEFAULT_VALUE>RANDOM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PW_TRANSFER</NAME>
+ <DESCRIPTION>Benchmark and test the pw_transfer routines.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_DIMENSIONS 128 128 128</USAGE>
+ <DESCRIPTION>Specify the number of grid points (not all grid points are allowed)</DESCRIPTION>
+ <DEFAULT_VALUE>128 128 128</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_LOOP 100</USAGE>
+ <DESCRIPTION>Number of pw_transfers (backward&forward) being timed</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPHERICAL</NAME>
+ <DESCRIPTION>- not tested</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NS-FULLSPACE</NAME>
+ <DESCRIPTION>tested</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NS-HALFSPACE</NAME>
+ <DESCRIPTION>- not tested</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID NS-FULLSPACE</USAGE>
+ <DESCRIPTION>What kind of PW_GRID should be employed</DESCRIPTION>
+ <DEFAULT_VALUE>NS-FULLSPACE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID_LAYOUT_ALL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID_LAYOUT_ALL</USAGE>
+ <DESCRIPTION>loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEBUG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEBUG</USAGE>
+ <DESCRIPTION>Do the FFT in debug mode in all cases</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID_LAYOUT</USAGE>
+ <DESCRIPTION>Expert use only, leave the default...Can be used to set the distribution for ray-distributed FFT.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID_BLOCKED</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FREE</NAME>
+ <DESCRIPTION>CP2K will select the optimal value</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUE</NAME>
+ <DESCRIPTION>blocked</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FALSE</NAME>
+ <DESCRIPTION>not blocked</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID_BLOCKED FREE</USAGE>
+ <DESCRIPTION>Expert use only, leave the default...Can be used to set the distribution in g-space for the pw grids and their FFT.</DESCRIPTION>
+ <DEFAULT_VALUE>FALSE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>CP_FM_GEMM</NAME>
+ <DESCRIPTION>Benchmark and test the cp_fm_gemm routines by multiplying C=A*B</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_LOOP 10</USAGE>
+ <DESCRIPTION>Number of cp_fm_gemm operations being timed (useful for small matrices).</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Dimension 1 of C</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Inner dimension M</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Dimension 2 of C</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NROW_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>nrow_block 64</USAGE>
+ <DESCRIPTION>block_size for rows</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NCOL_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>nrow_block 64</USAGE>
+ <DESCRIPTION>block_size for cols</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROW_MAJOR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROW_MAJOR .FALSE.</USAGE>
+ <DESCRIPTION>Use a row major blacs grid</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_BLOCKSIZE</USAGE>
+ <DESCRIPTION>Forces the blocksize, even if this implies that a few processes might have no data</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID_2D</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_2D 64 16</USAGE>
+ <DESCRIPTION>Explicitly set the blacs 2D processor layout. If the product differs from the number of MPI ranks, it is ignored and a default nearly square layout is used.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSA</USAGE>
+ <DESCRIPTION>Transpose matrix A</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSB</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSB</USAGE>
+ <DESCRIPTION>Transpose matrix B</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>CP_DBCSR</NAME>
+ <DESCRIPTION>Benchmark and test the cp_dbcsr routines</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_LOOP 10</USAGE>
+ <DESCRIPTION>Number of operations being timed (useful for small matrices).</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DATA_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>REAL_4</NAME>
+ <DESCRIPTION>Real (Single Precision)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REAL_8</NAME>
+ <DESCRIPTION>Real (Double Precision)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COMPLEX_4</NAME>
+ <DESCRIPTION>Complex (Single Precision)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COMPLEX_8</NAME>
+ <DESCRIPTION>Complex (Double Precision)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DATA_TYPE real_4</USAGE>
+ <DESCRIPTION>Data type of the matrices</DESCRIPTION>
+ <DEFAULT_VALUE>REAL_8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEST_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MM</NAME>
+ <DESCRIPTION>Run matrix multiplications</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ARNOLDI</NAME>
+ <DESCRIPTION>Run the Arnoldi eigenvalue routines (acts as check for the matrix vector part as well)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BINARY_IO</NAME>
+ <DESCRIPTION>Run binary IO checks</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEST_TYPE MM</USAGE>
+ <DESCRIPTION>Which part of DBCSR is tested</DESCRIPTION>
+ <DEFAULT_VALUE>MM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Dimension 1 of C</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Dimension 2 of C</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 1024</USAGE>
+ <DESCRIPTION>Inner dimension M</DESCRIPTION>
+ <DEFAULT_VALUE>256</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSA</USAGE>
+ <DESCRIPTION>Transpose matrix A</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSB</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSB</USAGE>
+ <DESCRIPTION>Transpose matrix B</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BS_M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BS_M 1 13 2 5</USAGE>
+ <DESCRIPTION>Row block sizes of C</DESCRIPTION>
+ <DEFAULT_VALUE>1 13 2 15</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BS_N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BS_N 1 13 2 5</USAGE>
+ <DESCRIPTION>Column block sizes of C</DESCRIPTION>
+ <DEFAULT_VALUE>1 13 2 15</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BS_K</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BS_K 1 13 2 5</USAGE>
+ <DESCRIPTION>Block sizes of inner dimension</DESCRIPTION>
+ <DEFAULT_VALUE>1 13 2 15</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATYPE N</USAGE>
+ <DESCRIPTION>Matrix A type</DESCRIPTION>
+ <DEFAULT_VALUE>N</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BTYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BTYPE N</USAGE>
+ <DESCRIPTION>Matrix B type</DESCRIPTION>
+ <DEFAULT_VALUE>N</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CTYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CTYPE N</USAGE>
+ <DESCRIPTION>Matrix C type</DESCRIPTION>
+ <DEFAULT_VALUE>N</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPROC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPROC 128 16 1</USAGE>
+ <DESCRIPTION>Number of processors to test</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KEEPSPARSE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KEEPSPARSE</USAGE>
+ <DESCRIPTION>Keep product sparse</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ASPARSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ASPARSITY 70</USAGE>
+ <DESCRIPTION>Sparsity of A matrix</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSPARSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ASPARSITY 80</USAGE>
+ <DESCRIPTION>Sparsity of B matrix</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CSPARSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ASPARSITY 90</USAGE>
+ <DESCRIPTION>Sparsity of C matrix</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 2.0</USAGE>
+ <DESCRIPTION>Multiplication factor</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.0</USAGE>
+ <DESCRIPTION>Product premultiplication factor</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILTER_EPS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILTER_EPS 1.0</USAGE>
+ <DESCRIPTION>Threshold for on-the-fly and final filtering.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALWAYS_CHECKSUM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALWAYS_CHECKSUM</USAGE>
+ <DESCRIPTION>perform a checksum after each multiplication</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Section to setup parameters for debug runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEBUG_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEBUG_FORCES {LOGICAL}</USAGE>
+ <DESCRIPTION>Activates the debugging of the atomic forces</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEBUG_STRESS_TENSOR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEBUG_STRESS_TENSOR {LOGICAL}</USAGE>
+ <DESCRIPTION>Activates the debugging of the stress tensor</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX {REAL}</USAGE>
+ <DESCRIPTION>Increment for the calculation of the numerical derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_NO_ERROR_CHECK</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_NO_ERROR_CHECK {REAL}</USAGE>
+ <DESCRIPTION>The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STOP_ON_MISMATCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STOP_ON_MISMATCH {LOGICAL}</USAGE>
+ <DESCRIPTION>Stop the debug run when a mismatch between the numerical and the analytical value is detected</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of the DEBUG specific output</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOTION</NAME>
+ <DESCRIPTION>This section defines a set of tool connected with the motion of the nuclei.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEO_OPT</NAME>
+ <DESCRIPTION>This section sets the environment of the geometry optimizer.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MINIMIZATION</NAME>
+ <DESCRIPTION>Performs a geometry minimization.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRANSITION_STATE</NAME>
+ <DESCRIPTION>Performs a transition state optimization.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (MINIMIZATION|TRANSITION_STATE)</USAGE>
+ <DESCRIPTION>Specify which kind of geometry optimization to perform</DESCRIPTION>
+ <DEFAULT_VALUE>MINIMIZATION</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <NAME type="alias">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>conjugate gradients, robust minimizer (depending on the line search) also OK for large systems</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER {BFGS|LBFGS|CG}</USAGE>
+ <DESCRIPTION>Specify which method to use to perform a geometry optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum force component of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) force of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for the GEO_OPT module.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the limited memory BFGS (LBFGS) optimization</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_H_RANK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_H_RANK {integer}</USAGE>
+ <DESCRIPTION>Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_F_PER_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_F_PER_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of force evaluations per iteration(used for the line search)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_PROJ_GRADIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_PROJ_GRADIENT {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_REL_F_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_REL_F_ERROR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CG</NAME>
+ <DESCRIPTION>Provides parameters to tune the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEEP_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEEP_STEPS {integer}</USAGE>
+ <DESCRIPTION>Maximum number of steepest descent steps before starting the conjugate gradients optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_LIMIT {real}</USAGE>
+ <DESCRIPTION>Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FLETCHER_REEVES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FLETCHER-REEVES</USAGE>
+ <DESCRIPTION>Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LINE_SEARCH</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search during the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>extrapolate based on on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIT</NAME>
+ <DESCRIPTION>perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.</DESCRIPTION>
+ <DEFAULT_VALUE>GOLD</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the two point based line search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ALLOWED_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ALLOWED_STEP {real}</USAGE>
+ <DESCRIPTION>Max allowed value for the line search step.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINMIN_GRAD_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINMIN_GRAD_ONLY T</USAGE>
+ <DESCRIPTION>Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the gold search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_STEP {real}</USAGE>
+ <DESCRIPTION>Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRACK_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRACK_LIMIT {real}</USAGE>
+ <DESCRIPTION>Limit in 1D bracketing during line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_TOL {real}</USAGE>
+ <DESCRIPTION>Tolerance requested during Brent line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the BFGS optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUST_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUST_RADIUS {real}</USAGE>
+ <DESCRIPTION>Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_MODEL_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_MODEL_HESSIAN</USAGE>
+ <DESCRIPTION>Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_RAT_FUN_OPT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_RAT_FUN_OPT</USAGE>
+ <DESCRIPTION>Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_HESSIAN</USAGE>
+ <DESCRIPTION>Controls the reading of the initial Hessian from file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Specifies the name of the file used to read the initial Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the printing of Hessian Restart file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TRANSITION_STATE</NAME>
+ <DESCRIPTION>Specifies parameters to perform a transition state search</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DIMER</NAME>
+ <DESCRIPTION>Uses the dimer method to optimize transition states.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (DIMER)</USAGE>
+ <DESCRIPTION>Specify which kind of method to use for locating transition states</DESCRIPTION>
+ <DEFAULT_VALUE>DIMER</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Henkelman1999</NAME>
+ <NUMBER>26</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DIMER</NAME>
+ <DESCRIPTION>Specifies parameters for Dimer Method</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DR {real}</USAGE>
+ <DESCRIPTION>This keyword sets the value for the DR parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERPOLATE_GRADIENT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERPOLATE_GRADIENT {logical}</USAGE>
+ <DESCRIPTION>This keyword controls the interpolation of the gradient whenever possible during the optimization of the Dimer. The use of this keywords saves 1 evaluation of energy/forces.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANGLE_TOLERANCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANGLE_TOL {real}</USAGE>
+ <DESCRIPTION>This keyword sets the value of the tolerance angle for the line search performed to optimize the orientation of the dimer.</DESCRIPTION>
+ <DEFAULT_VALUE>8.72664626E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ROT_OPT</NAME>
+ <DESCRIPTION>This section sets the environment for the optimization of the rotation of the Dimer.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <NAME type="alias">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>conjugate gradients, robust minimizer (depending on the line search) also OK for large systems</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER {BFGS|LBFGS|CG}</USAGE>
+ <DESCRIPTION>Specify which method to use to perform a geometry optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum force component of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) force of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for the ROT_OPT module.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the limited memory BFGS (LBFGS) optimization</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_H_RANK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_H_RANK {integer}</USAGE>
+ <DESCRIPTION>Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_F_PER_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_F_PER_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of force evaluations per iteration(used for the line search)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_PROJ_GRADIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_PROJ_GRADIENT {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_REL_F_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_REL_F_ERROR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CG</NAME>
+ <DESCRIPTION>Provides parameters to tune the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEEP_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEEP_STEPS {integer}</USAGE>
+ <DESCRIPTION>Maximum number of steepest descent steps before starting the conjugate gradients optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_LIMIT {real}</USAGE>
+ <DESCRIPTION>Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FLETCHER_REEVES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FLETCHER-REEVES</USAGE>
+ <DESCRIPTION>Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LINE_SEARCH</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search during the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>extrapolate based on on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIT</NAME>
+ <DESCRIPTION>perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.</DESCRIPTION>
+ <DEFAULT_VALUE>GOLD</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the two point based line search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ALLOWED_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ALLOWED_STEP {real}</USAGE>
+ <DESCRIPTION>Max allowed value for the line search step.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINMIN_GRAD_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINMIN_GRAD_ONLY T</USAGE>
+ <DESCRIPTION>Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the gold search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_STEP {real}</USAGE>
+ <DESCRIPTION>Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRACK_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRACK_LIMIT {real}</USAGE>
+ <DESCRIPTION>Limit in 1D bracketing during line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_TOL {real}</USAGE>
+ <DESCRIPTION>Tolerance requested during Brent line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the BFGS optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUST_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUST_RADIUS {real}</USAGE>
+ <DESCRIPTION>Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_MODEL_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_MODEL_HESSIAN</USAGE>
+ <DESCRIPTION>Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_RAT_FUN_OPT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_RAT_FUN_OPT</USAGE>
+ <DESCRIPTION>Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_HESSIAN</USAGE>
+ <DESCRIPTION>Controls the reading of the initial Hessian from file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Specifies the name of the file used to read the initial Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the printing of Hessian Restart file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during the dimer rotation optimization run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the Geometry Optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ROTATIONAL_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info during the cleaning of the rotational degrees of freedom.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints atomic coordinates after rotation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIMER_VECTOR</NAME>
+ <DESCRIPTION>Specifies the initial dimer vector (used frequently to restart DIMER calculations). If not provided the starting orientation of the dimer is chosen randomly.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>Specify on each line the components of the dimer vector.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during a geometry optimization run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the Geometry Optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CELL_OPT</NAME>
+ <DESCRIPTION>This section sets the environment for the optimization of the simulation cell. Two possible schemes are available: (1) Zero temperature optimization; (2) Finite temperature optimization.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <NAME type="alias">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>conjugate gradients, robust minimizer (depending on the line search) also OK for large systems</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER {BFGS|LBFGS|CG}</USAGE>
+ <DESCRIPTION>Specify which method to use to perform a geometry optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum force component of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) force of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for the CELL_OPT module.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_OPT</NAME>
+ <DESCRIPTION>Performs a geometry optimization (the GEO_OPT section must be defined) between cell optimization steps. The stress tensor is computed at the optimized geometry.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MD</NAME>
+ <DESCRIPTION>Performs a molecular dynamics run (the MD section needs must defined) for computing the stress tensor used for the cell optimization.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_CELL_OPT</NAME>
+ <DESCRIPTION>Performs a geometry and cell optimization at the same time. The stress tensor is computed at every step</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (GEO_OPT|MD|DIRECT_CELL_OPT)</USAGE>
+ <DESCRIPTION>Specify which kind of method to use for the optimization of the simulation cell</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_CELL_OPT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTERNAL_PRESSURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTERNAL_PRESSURE {REAL} .. {REAL}</USAGE>
+ <DESCRIPTION>Specifies the external pressure (1 value or the full 9 components of the pressure tensor) applied during the cell optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bar</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KEEP_ANGLES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KEEP_ANGLES TRUE</USAGE>
+ <DESCRIPTION>Keep angles between the cell vectors constant, but allow the lenghts of the cell vectors to change independently. Albeit general, this is most useful for triclinic cells, to enforce higher symmetry, see KEEP_SYMMETRY.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KEEP_SYMMETRY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KEEP_SYMMETRY yes</USAGE>
+ <DESCRIPTION>Keep the requested initial cell symmetry (e.g. during a cell optimisation). The initial symmetry must be specified in the &CELL section.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESSURE_TOLERANCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE_TOLERANCE {REAL}</USAGE>
+ <DESCRIPTION>Specifies the Pressure tolerance (compared to the external pressure) to achieve during the cell optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bar</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the limited memory BFGS (LBFGS) optimization</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_H_RANK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_H_RANK {integer}</USAGE>
+ <DESCRIPTION>Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_F_PER_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_F_PER_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of force evaluations per iteration(used for the line search)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_PROJ_GRADIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_PROJ_GRADIENT {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_REL_F_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_REL_F_ERROR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CG</NAME>
+ <DESCRIPTION>Provides parameters to tune the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEEP_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEEP_STEPS {integer}</USAGE>
+ <DESCRIPTION>Maximum number of steepest descent steps before starting the conjugate gradients optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_LIMIT {real}</USAGE>
+ <DESCRIPTION>Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FLETCHER_REEVES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FLETCHER-REEVES</USAGE>
+ <DESCRIPTION>Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LINE_SEARCH</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search during the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>extrapolate based on on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIT</NAME>
+ <DESCRIPTION>perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.</DESCRIPTION>
+ <DEFAULT_VALUE>GOLD</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the two point based line search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ALLOWED_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ALLOWED_STEP {real}</USAGE>
+ <DESCRIPTION>Max allowed value for the line search step.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINMIN_GRAD_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINMIN_GRAD_ONLY T</USAGE>
+ <DESCRIPTION>Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the gold search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_STEP {real}</USAGE>
+ <DESCRIPTION>Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRACK_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRACK_LIMIT {real}</USAGE>
+ <DESCRIPTION>Limit in 1D bracketing during line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_TOL {real}</USAGE>
+ <DESCRIPTION>Tolerance requested during Brent line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the BFGS optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUST_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUST_RADIUS {real}</USAGE>
+ <DESCRIPTION>Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_MODEL_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_MODEL_HESSIAN</USAGE>
+ <DESCRIPTION>Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_RAT_FUN_OPT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_RAT_FUN_OPT</USAGE>
+ <DESCRIPTION>Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_HESSIAN</USAGE>
+ <DESCRIPTION>Controls the reading of the initial Hessian from file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Specifies the name of the file used to read the initial Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the printing of Hessian Restart file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during a geometry optimization run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the Geometry Optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CELL</NAME>
+ <DESCRIPTION>Controls the printing of the cell eveytime a calculation using a new cell is started.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL_OPT</NAME>
+ <DESCRIPTION>This section sets the environment for the optimization of the shell-core distances that might turn to be necessary along a MD run using a shell-model potential. The optimization procedure is activated when at least one of the shell-core pairs becomes too elongated, i.e. when the assumption of point dipole is not longer valid.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <NAME type="alias">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Most efficient minimizer, but only for 'small' systems, as it relies on diagonalization of a full Hessian matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Limit memory variant of the above, can also be applied to large systems, not as well fine-tuned</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>conjugate gradients, robust minimizer (depending on the line search) also OK for large systems</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER {BFGS|LBFGS|CG}</USAGE>
+ <DESCRIPTION>Specify which method to use to perform a geometry optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of geometry optimization steps. One step might imply several force evaluations for the CG and LBFGS optimizers.</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the maximum force component of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_DR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) geometry change between the current and the last optimizer iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_FORCE {real}</USAGE>
+ <DESCRIPTION>Convergence criterium for the root mean square (RMS) force of the current configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-04</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for the SHELL_OPT module.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LBFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the limited memory BFGS (LBFGS) optimization</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BYRD1995</NAME>
+ <NUMBER>64</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_H_RANK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_H_RANK {integer}</USAGE>
+ <DESCRIPTION>Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_F_PER_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_F_PER_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of force evaluations per iteration(used for the line search)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_PROJ_GRADIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_PROJ_GRADIENT {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WANTED_REL_F_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WANTED_REL_F_ERROR {real}</USAGE>
+ <DESCRIPTION>Convergence criterium (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CG</NAME>
+ <DESCRIPTION>Provides parameters to tune the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEEP_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEEP_STEPS {integer}</USAGE>
+ <DESCRIPTION>Maximum number of steepest descent steps before starting the conjugate gradients optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_LIMIT {real}</USAGE>
+ <DESCRIPTION>Cosine of the angle between two consecutive searching directions. If the angle during a CG optimization is less than the one corresponding to to the RESTART_LIMIT the CG is reset and one step of steepest descent is performed.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FLETCHER_REEVES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FLETCHER-REEVES</USAGE>
+ <DESCRIPTION>Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LINE_SEARCH</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search during the conjugate gradient optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>extrapolate based on on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIT</NAME>
+ <DESCRIPTION>perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.</DESCRIPTION>
+ <DEFAULT_VALUE>GOLD</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the two point based line search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ALLOWED_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ALLOWED_STEP {real}</USAGE>
+ <DESCRIPTION>Max allowed value for the line search step.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINMIN_GRAD_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINMIN_GRAD_ONLY T</USAGE>
+ <DESCRIPTION>Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>Provides parameters to tune the line search for the gold search.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_STEP {real}</USAGE>
+ <DESCRIPTION>Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRACK_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRACK_LIMIT {real}</USAGE>
+ <DESCRIPTION>Limit in 1D bracketing during line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_TOL {real}</USAGE>
+ <DESCRIPTION>Tolerance requested during Brent line search in Conjugate Gradients Optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BRENT_MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BRENT_MAX_ITER {integer}</USAGE>
+ <DESCRIPTION>Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BFGS</NAME>
+ <DESCRIPTION>Provides parameters to tune the BFGS optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUST_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUST_RADIUS {real}</USAGE>
+ <DESCRIPTION>Trust radius used in BFGS. Previously set to 0.1. Large values can lead to instabilities</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_MODEL_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_MODEL_HESSIAN</USAGE>
+ <DESCRIPTION>Uses a model Hessian as initial guess instead of a unit matrix. Should lead in general to improved convergence might be switched off for exotic cases</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_RAT_FUN_OPT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_RAT_FUN_OPT</USAGE>
+ <DESCRIPTION>Includes a rational function optimization to determine the step. Previously default but did not improve convergence in many cases</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HESSIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_HESSIAN</USAGE>
+ <DESCRIPTION>Controls the reading of the initial Hessian from file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Specifies the name of the file used to read the initial Hessian.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the printing of Hessian Restart file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>BFGS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during a shell-core optimization procedure</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the Optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MD</NAME>
+ <DESCRIPTION>This section defines the whole set of parameters needed perform an MD run.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENSEMBLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NVE</NAME>
+ <DESCRIPTION>constant energy (microcanonical)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NVT</NAME>
+ <DESCRIPTION>constant temperature and volume (canonical)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NPT_I</NAME>
+ <DESCRIPTION>constant temperature and pressure using an isotropic cell</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NPT_F</NAME>
+ <DESCRIPTION>constant temperature and pressure using a flexible cell</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MSST</NAME>
+ <DESCRIPTION>simulate steady shock (uniaxial)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MSST_DAMPED</NAME>
+ <DESCRIPTION>simulate steady shock (uniaxial) with extra viscosity</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HYDROSTATICSHOCK</NAME>
+ <DESCRIPTION>simulate steady shock with hydrostatic pressure</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ISOKIN</NAME>
+ <DESCRIPTION>constant kinetic energy</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REFTRAJ</NAME>
+ <DESCRIPTION>reading frames from a file called reftraj.xyz (e.g. for property calculation)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LANGEVIN</NAME>
+ <DESCRIPTION>langevin dynamics (constant temperature)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NPE_F</NAME>
+ <DESCRIPTION>constant pressure ensemble (no thermostat)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NPE_I</NAME>
+ <DESCRIPTION>constant pressure ensemble using an isotropic cell (no thermostat)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NVT_ADIABATIC</NAME>
+ <DESCRIPTION>adiabatic dynamics in constant temperature and volume ensemble (CAFES)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ensemble nve</USAGE>
+ <DESCRIPTION>The ensemble/integrator that you want to use for MD propagation</DESCRIPTION>
+ <DEFAULT_VALUE>NVE</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>EVANS1983</NAME>
+ <NUMBER>63</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2002</NAME>
+ <NUMBER>114</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Minary2003</NAME>
+ <NUMBER>62</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Kolafa2004</NAME>
+ <NUMBER>96</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>steps 100</USAGE>
+ <DESCRIPTION>The number of MD steps to perform</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMESTEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timestep 1.0</USAGE>
+ <DESCRIPTION>The length of an integration step (in case RESPA the large TIMESTEP)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for the MD</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIME_START_VAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>time_start_val <real></USAGE>
+ <DESCRIPTION>The starting timer value for the MD</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ECONS_START_VAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>econs_start_val <real></USAGE>
+ <DESCRIPTION>The starting value of the conserved quantity</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temperature 325.0</USAGE>
+ <DESCRIPTION>The temperature in K used to initialize the velocities with init and pos restart, and in the NPT/NVT simulations</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <NAME type="alias">TEMP_TO</NAME>
+ <NAME type="alias">TEMPERATURE_TOLERANCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_tol 0.0</USAGE>
+ <DESCRIPTION>The maximum accepted deviation of the (global) temperaturefrom the desired target temperature before a rescaling of the velocites is performed. If it is 0 no rescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat with a short timeconstant is recommended as a better alternative.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_KIND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_kind LOGICAL</USAGE>
+ <DESCRIPTION>Compute the temperature per each kind separately</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_TEMP_KIND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>scale_temp_kind LOGICAL</USAGE>
+ <DESCRIPTION>When necessary rescale the temperature per each kind separately</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMVEL_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>comvel_tol 0.1</USAGE>
+ <DESCRIPTION>The maximum accepted velocity of the center of mass. With Shell-Model, comvel may drift if MD%THERMOSTAT%REGION /= GLOBAL</DESCRIPTION>
+ <DEFAULT_UNIT>au_t^-1*bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANGVEL_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>angvel_tol 0.1</USAGE>
+ <DESCRIPTION>The maximum accepted angular velocity. This option is ignored when the system is periodic. Removes the components of the velocities thatproject on the external rotational degrees of freedom.</DESCRIPTION>
+ <DEFAULT_UNIT>au_t^-1*bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANGVEL_ZERO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>angvel_zero LOGICAL</USAGE>
+ <DESCRIPTION>Set the initial angular velocity to zero. This option is ignored when the system is periodic or when initial velocities are defined. Technically, the part of the random initial velocities that projects on the external rotational degrees of freedom is subtracted.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANNEALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>annealing <REAL></USAGE>
+ <DESCRIPTION>Specifies the rescaling factor for annealing velocities. Automatically enables the annealing procedure. This scheme works only for ensembles that do not have thermostats on particles.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANNEALING_CELL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANNEALING_CELL <REAL></USAGE>
+ <DESCRIPTION>Specifies the rescaling factor for annealing velocities of the CELL Automatically enables the annealing procedure for the CELL. This scheme works only for ensambles that do not have thermostat on CELLS velocities.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPLACEMENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPLACEMENT_TOL <REAL></USAGE>
+ <DESCRIPTION>This keyword sets a maximum atomic displacement in each Cartesian direction.The maximum velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LANGEVIN</NAME>
+ <DESCRIPTION>Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where the atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE Born Oppenheimer MD. To define the regions, the user should use THERMAL_REGION subsection of MOTION%MD. The theory for Langevin MD involving sub-regions can be found in articles by Kantorovitch et al. All the references can be found in the links below.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ricci2003</NAME>
+ <NUMBER>95</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Kantorovich2008</NAME>
+ <NUMBER>135</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Kantorovich2008b</NAME>
+ <NUMBER>136</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gamma 0.001</USAGE>
+ <DESCRIPTION>Gamma parameter for the Langevin dynamics (LD)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NOISY_GAMMA</NAME>
+ <NAME type="alias">NOISYGAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Noisy_Gamma 4.0E-5</USAGE>
+ <DESCRIPTION>Imaginary Langevin Friction term for LD with noisy forces.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ <REFERENCE>
+ <NAME>Kuhne2007</NAME>
+ <NUMBER>97</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHADOW_GAMMA</NAME>
+ <NAME type="alias">SHADOWGAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Shadow_Gamma 0.001</USAGE>
+ <DESCRIPTION>Shadow Langevin Friction term for LD with noisy forces in order to adjust Noisy_Gamma.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ <REFERENCE>
+ <NAME>Kuhne2007</NAME>
+ <NUMBER>97</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MSST</NAME>
+ <DESCRIPTION>Parameters for Multi-Scale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503 (2003).</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESSURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE real</USAGE>
+ <DESCRIPTION>Initial pressure</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bar</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY real</USAGE>
+ <DESCRIPTION>Initial energy</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VOLUME</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VOLUME real</USAGE>
+ <DESCRIPTION>Initial volume</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^3</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CMASS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CMASS real</USAGE>
+ <DESCRIPTION>Effective cell mass</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>m_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VSHOCK</NAME>
+ <NAME type="alias">V_SHOCK</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VSHOCK real</USAGE>
+ <DESCRIPTION>Velocity shock</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>s^-1*m</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA real</USAGE>
+ <DESCRIPTION>Damping coefficient for cell volume</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BAROSTAT</NAME>
+ <DESCRIPTION>Parameters of barostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESSURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE real</USAGE>
+ <DESCRIPTION>Initial pressure</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bar</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TIMECON real</USAGE>
+ <DESCRIPTION>Barostat time constant</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE real</USAGE>
+ <DESCRIPTION>Barostat initial temperature. If not set, the ensemble temperature is used instead.</DESCRIPTION>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMP_TOL real</USAGE>
+ <DESCRIPTION>Maximum oscillation of the Barostat temperature imposed by rescaling.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VIRIAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VIRIAL (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for BAROSTAT used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for BAROSTAT used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>THERMOSTAT</NAME>
+ <DESCRIPTION>Specify thermostat type and parameters controlling the thermostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SAME_AS_PARTICLE</NAME>
+ <DESCRIPTION>Use the same kind of thermostat used for particles.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Uses the Nose-Hoover thermostat.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Uses the canonical sampling through velocity rescaling.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>thermostat NOSE</USAGE>
+ <DESCRIPTION>Specify the thermostat used for the constant temperature ensembles.</DESCRIPTION>
+ <DEFAULT_VALUE>SAME_AS_PARTICLE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>paramameters of the Nose Hoover thermostat chain</DESCRIPTION>
+ <REFERENCE>
+ <NAME>NOSE1984</NAME>
+ <NUMBER>34</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>NOSE1984b</NAME>
+ <NUMBER>35</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>length integer</USAGE>
+ <DESCRIPTION>length of the Nose-Hoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YOSHIDA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Yoshida integer</USAGE>
+ <DESCRIPTION>order of the yoshida integretor used for the thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>timeconstant of the thermostat chain</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MTS</NAME>
+ <NAME type="alias">MULTIPLE_TIME_STEPS</NAME>
+ <NAME type="alias">MULT_T_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mts integer</USAGE>
+ <DESCRIPTION>number of multiple timesteps to be used for the NoseHoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>The forces for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Parameters of the canonical sampling through velocity rescaling thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Bussi2007</NAME>
+ <NUMBER>33</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GLE</NAME>
+ <DESCRIPTION>paramameters of the gle thermostat. This section can be generated from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ceriotti2009</NAME>
+ <NUMBER>99</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Ceriotti2009b</NAME>
+ <NUMBER>100</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIM 6</USAGE>
+ <DESCRIPTION>Size of the gle matrix</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_SCALE 0.5</USAGE>
+ <DESCRIPTION>scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>ps^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">A_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_LIST real real real</USAGE>
+ <DESCRIPTION>A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">C_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C_LIST real real real</USAGE>
+ <DESCRIPTION>C matrix</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>S</NAME>
+ <DESCRIPTION>The s variable for GLE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify s variable for GLE thermostat</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>AD_LANGEVIN</NAME>
+ <DESCRIPTION>Parameters of the adaptive-Langevin thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Jones2011</NAME>
+ <NUMBER>105</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_NH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_nh <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_LANGEVIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_langevin <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CHI</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF CHI</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF MASS</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all print_keys for thermostat</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>THERMOSTAT_INFO</NAME>
+ <DESCRIPTION>Controls output information of the corresponding thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMPERATURE</NAME>
+ <DESCRIPTION>Controls the output of the temperatures of the regions corresponding to the present thermostat</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of kinetic energy, and potential energy of the defined thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all print_keys for barostat</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of kinetic energy, and potential energy of the defined barostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT</NAME>
+ <DESCRIPTION>Specify thermostat type and parameters controlling the thermostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Uses the Nose-Hoover thermostat.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Uses the canonical sampling through velocity rescaling.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GLE</NAME>
+ <DESCRIPTION>Uses GLE thermostat</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AD_LANGEVIN</NAME>
+ <DESCRIPTION>Uses adaptive-Langevin thermostat</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>thermostat NOSE</USAGE>
+ <DESCRIPTION>Specify the thermostat used for the constant temperature ensembles.</DESCRIPTION>
+ <DEFAULT_VALUE>NOSE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GLOBAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASSIVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)</USAGE>
+ <DESCRIPTION>Determines the region each thermostat is attached to.</DESCRIPTION>
+ <DEFAULT_VALUE>GLOBAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region for the thermostat.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to thermostat.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecules to thermostat</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a MM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a QM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>paramameters of the Nose Hoover thermostat chain</DESCRIPTION>
+ <REFERENCE>
+ <NAME>NOSE1984</NAME>
+ <NUMBER>34</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>NOSE1984b</NAME>
+ <NUMBER>35</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>length integer</USAGE>
+ <DESCRIPTION>length of the Nose-Hoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YOSHIDA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Yoshida integer</USAGE>
+ <DESCRIPTION>order of the yoshida integretor used for the thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>timeconstant of the thermostat chain</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MTS</NAME>
+ <NAME type="alias">MULTIPLE_TIME_STEPS</NAME>
+ <NAME type="alias">MULT_T_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mts integer</USAGE>
+ <DESCRIPTION>number of multiple timesteps to be used for the NoseHoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>The forces for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Parameters of the canonical sampling through velocity rescaling thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Bussi2007</NAME>
+ <NUMBER>33</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GLE</NAME>
+ <DESCRIPTION>paramameters of the gle thermostat. This section can be generated from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ceriotti2009</NAME>
+ <NUMBER>99</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Ceriotti2009b</NAME>
+ <NUMBER>100</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIM 6</USAGE>
+ <DESCRIPTION>Size of the gle matrix</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_SCALE 0.5</USAGE>
+ <DESCRIPTION>scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>ps^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">A_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_LIST real real real</USAGE>
+ <DESCRIPTION>A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">C_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C_LIST real real real</USAGE>
+ <DESCRIPTION>C matrix</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>S</NAME>
+ <DESCRIPTION>The s variable for GLE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify s variable for GLE thermostat</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>AD_LANGEVIN</NAME>
+ <DESCRIPTION>Parameters of the adaptive-Langevin thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Jones2011</NAME>
+ <NUMBER>105</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_NH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_nh <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_LANGEVIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_langevin <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CHI</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF CHI</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF MASS</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all print_keys for thermostat</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>THERMOSTAT_INFO</NAME>
+ <DESCRIPTION>Controls output information of the corresponding thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMPERATURE</NAME>
+ <DESCRIPTION>Controls the output of the temperatures of the regions corresponding to the present thermostat</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of kinetic energy, and potential energy of the defined thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESPA</NAME>
+ <DESCRIPTION>Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps the order of the respa shells from the slowest to the fastest force evaluation. If force_evals share the same subsys, it's enough then to specify the subsys in the force_eval corresponding at the first index in the multiple_force_eval list. Can be used to speedup classical and ab initio MD simulations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>TUCKERMAN1992</NAME>
+ <NUMBER>129</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREQUENCY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREQUENCY <INTEGER></USAGE>
+ <DESCRIPTION>The number of reference MD steps between two RESPA corrections.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL</NAME>
+ <DESCRIPTION>Parameters of shell model in adiabatic dynamics.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temperature 5.0</USAGE>
+ <DESCRIPTION>Temperature in K used to control the internal velocities of the core-shell motion</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_tol 0.0</USAGE>
+ <DESCRIPTION>Maximum accepted temperature deviation from the expected value, for the internal core-shell motion.If 0, no rescaling is performed</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NOSE_PARTICLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPLACEMENT_SHELL_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPLACEMENT_SHELL_TOL <REAL></USAGE>
+ <DESCRIPTION>This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal core-shell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT</NAME>
+ <DESCRIPTION>Specify thermostat type and parameters controlling the thermostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Uses the Nose-Hoover thermostat.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Uses the canonical sampling through velocity rescaling.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GLE</NAME>
+ <DESCRIPTION>Uses GLE thermostat</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AD_LANGEVIN</NAME>
+ <DESCRIPTION>Uses adaptive-Langevin thermostat</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>thermostat NOSE</USAGE>
+ <DESCRIPTION>Specify the thermostat used for the constant temperature ensembles.</DESCRIPTION>
+ <DEFAULT_VALUE>NOSE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GLOBAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASSIVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)</USAGE>
+ <DESCRIPTION>Determines the region each thermostat is attached to.</DESCRIPTION>
+ <DEFAULT_VALUE>GLOBAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region for the thermostat.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to thermostat.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecules to thermostat</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a MM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a QM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>paramameters of the Nose Hoover thermostat chain</DESCRIPTION>
+ <REFERENCE>
+ <NAME>NOSE1984</NAME>
+ <NUMBER>34</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>NOSE1984b</NAME>
+ <NUMBER>35</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>length integer</USAGE>
+ <DESCRIPTION>length of the Nose-Hoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YOSHIDA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Yoshida integer</USAGE>
+ <DESCRIPTION>order of the yoshida integretor used for the thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>timeconstant of the thermostat chain</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MTS</NAME>
+ <NAME type="alias">MULTIPLE_TIME_STEPS</NAME>
+ <NAME type="alias">MULT_T_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mts integer</USAGE>
+ <DESCRIPTION>number of multiple timesteps to be used for the NoseHoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>The forces for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CSVR</NAME>
+ <DESCRIPTION>Parameters of the canonical sampling through velocity rescaling thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Bussi2007</NAME>
+ <NUMBER>33</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>Time constant of the CSVR thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GLE</NAME>
+ <DESCRIPTION>paramameters of the gle thermostat. This section can be generated from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ceriotti2009</NAME>
+ <NUMBER>99</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Ceriotti2009b</NAME>
+ <NUMBER>100</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIM 6</USAGE>
+ <DESCRIPTION>Size of the gle matrix</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_SCALE 0.5</USAGE>
+ <DESCRIPTION>scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>ps^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">A_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_LIST real real real</USAGE>
+ <DESCRIPTION>A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">C_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C_LIST real real real</USAGE>
+ <DESCRIPTION>C matrix</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>S</NAME>
+ <DESCRIPTION>The s variable for GLE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify s variable for GLE thermostat</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>AD_LANGEVIN</NAME>
+ <DESCRIPTION>Parameters of the adaptive-Langevin thermostat.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Jones2011</NAME>
+ <NUMBER>105</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_NH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_nh <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON_LANGEVIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon_langevin <REAL></USAGE>
+ <DESCRIPTION>Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time constant will result in strong thermostatting (useful for initial equilibrations) and a large time constant would be adequate to get weak thermostatting in production runs.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CHI</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF CHI</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>Information to initialize the Ad-Langevin thermostat DOF MASS</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all print_keys for thermostat</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>THERMOSTAT_INFO</NAME>
+ <DESCRIPTION>Controls output information of the corresponding thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMPERATURE</NAME>
+ <DESCRIPTION>Controls the output of the temperatures of the regions corresponding to the present thermostat</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of kinetic energy, and potential energy of the defined thermostat.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ADIABATIC_DYNAMICS</NAME>
+ <DESCRIPTION>Parameters used in canonical adiabatic free energy sampling (CAFES).</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2002</NAME>
+ <NUMBER>114</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_FAST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_fast 5.0</USAGE>
+ <DESCRIPTION>Temperature in K used to control the fast degrees of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_SLOW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_slow 5.0</USAGE>
+ <DESCRIPTION>Temperature in K used to control the slow degrees of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL_FAST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_tol 0.0</USAGE>
+ <DESCRIPTION>Maximum accepted temperature deviation from the expected value, for the fast motion.If 0, no rescaling is performed</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL_SLOW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_tol 0.0</USAGE>
+ <DESCRIPTION>Maximum accepted temperature deviation from the expected value, for the slow motion.If 0, no rescaling is performed</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_RESP_FAST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>number of respa steps for fast degrees of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_FAST</NAME>
+ <DESCRIPTION>Specify thermostat type and parameters controlling the thermostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Uses only the Nose-Hoover thermostat.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>thermostat NOSE</USAGE>
+ <DESCRIPTION>Specify the thermostat used for the constant temperature ensembles.</DESCRIPTION>
+ <DEFAULT_VALUE>NOSE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GLOBAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASSIVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)</USAGE>
+ <DESCRIPTION>Determines the defined region for fast thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>GLOBAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region for the fast thermostat.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to thermostat.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecules to thermostat</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a MM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a QM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>paramameters of the Nose Hoover thermostat chain</DESCRIPTION>
+ <REFERENCE>
+ <NAME>NOSE1984</NAME>
+ <NUMBER>34</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>NOSE1984b</NAME>
+ <NUMBER>35</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>length integer</USAGE>
+ <DESCRIPTION>length of the Nose-Hoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YOSHIDA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Yoshida integer</USAGE>
+ <DESCRIPTION>order of the yoshida integretor used for the thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>timeconstant of the thermostat chain</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MTS</NAME>
+ <NAME type="alias">MULTIPLE_TIME_STEPS</NAME>
+ <NAME type="alias">MULT_T_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mts integer</USAGE>
+ <DESCRIPTION>number of multiple timesteps to be used for the NoseHoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>The forces for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_SLOW</NAME>
+ <DESCRIPTION>Specify thermostat type and parameters controlling the thermostat.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Uses only the Nose-Hoover thermostat.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>thermostat NOSE</USAGE>
+ <DESCRIPTION>Specify the thermostat used for the constant temperature ensembles.</DESCRIPTION>
+ <DEFAULT_VALUE>NOSE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GLOBAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASSIVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGION (GLOBAL||MOLECULE||MASSIVE||DEFINED||NONE)</USAGE>
+ <DESCRIPTION>Determines the defined region for slow thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>GLOBAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region for the slow thermostat.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to thermostat.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecules to thermostat</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a MM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a QM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>paramameters of the Nose Hoover thermostat chain</DESCRIPTION>
+ <REFERENCE>
+ <NAME>NOSE1984</NAME>
+ <NUMBER>34</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>NOSE1984b</NAME>
+ <NUMBER>35</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>length integer</USAGE>
+ <DESCRIPTION>length of the Nose-Hoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YOSHIDA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Yoshida integer</USAGE>
+ <DESCRIPTION>order of the yoshida integretor used for the thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMECON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timecon <REAL></USAGE>
+ <DESCRIPTION>timeconstant of the thermostat chain</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MTS</NAME>
+ <NAME type="alias">MULTIPLE_TIME_STEPS</NAME>
+ <NAME type="alias">MULT_T_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mts integer</USAGE>
+ <DESCRIPTION>number of multiple timesteps to be used for the NoseHoover chain</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MASS</NAME>
+ <DESCRIPTION>The masses for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>The forces for NOSE HOOVER used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify masses of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VELOCITY_SOFTENING</NAME>
+ <DESCRIPTION>A method to initialize the velocities along low-curvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring basins. In each iteration the forces are calculated at a point y, which is slightly displaced from the current positions x in the direction of the original velocities v. The velocities are then updated with the force component F_t, which is perpendicular to N. N = v / |v|; y = x + delta * N; F_t = F(y) - 〈 F(y) | N 〉 * N; v' = v + alpha * F_t</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of softening iterations performed. Typical values are around 40 steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Displacement used to obtain y.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Mixing factor used for updating velocities.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>REFTRAJ</NAME>
+ <DESCRIPTION>Loads an external trajectory file and performs analysis on the loaded snapshots.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRAJ_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRAJ_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Specify the filename where the trajectory is stored.</DESCRIPTION>
+ <DEFAULT_VALUE>reftraj.xyz</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles).</DESCRIPTION>
+ <DEFAULT_VALUE>reftraj.cell</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VARIABLE_VOLUME</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Enables the possibility to read a CELL file with information on the CELL size during the MD.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIRST_SNAPSHOT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIRST_SNAPSHOT <INTEGER></USAGE>
+ <DESCRIPTION>Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAST_SNAPSHOT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAST_SNAPSHOT</USAGE>
+ <DESCRIPTION>Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE</USAGE>
+ <DESCRIPTION> Stride in number of snapshot for the reftraj analysis</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EVAL_ENERGY_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MSD</NAME>
+ <DESCRIPTION>Loads an external trajectory file and performs analysis on the loaded snapshots.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MSD T</USAGE>
+ <DESCRIPTION>controls the activation of core-level spectroscopy simulations</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REF0_FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REF0_FILENAME <CHARACTER></USAGE>
+ <DESCRIPTION>Specify the filename where the initial reference configuration is stored.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MSD_PER_KIND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MSD_PER_KIND <LOGICAL></USAGE>
+ <DESCRIPTION>Set up the calculation of the MSD for each atomic kind</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MSD_PER_MOLKIND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MSD_PER_MOLKIND <LOGICAL></USAGE>
+ <DESCRIPTION>Set up the calculation of the MSD for each molecule kind.The position of the center of mass of the molecule is considered.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MSD_PER_REGION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MSD_PER_REGION <LOGICAL></USAGE>
+ <DESCRIPTION>Set up the calculation of the MSD for each defined region.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPLACED_ATOM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPLACED_ATOM <LOGICAL></USAGE>
+ <DESCRIPTION>Identify the atoms that moved from their initialposition of a distance larger than a given tolerance (see msd%displacement_tol).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPLACEMENT_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPLACEMENT_TOL real</USAGE>
+ <DESCRIPTION>Lower limit to define displaced atoms</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region for the MSD calculation.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to thermostat.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecules to thermostat</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a MM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Thermostat nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>The full molecule/residue that contains a QM atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>The section that controls the output of a reftraj run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MSD_KIND</NAME>
+ <DESCRIPTION>Controls the output of msd per kind</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MSD_MOLECULE</NAME>
+ <DESCRIPTION>Controls the output of msd per molecule kind</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DISPLACED_ATOM</NAME>
+ <DESCRIPTION>Controls the output of index and dislacement of atoms that moved away from the initial position of more than agiven distance (see msd%disp_tol)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>AVERAGES</NAME>
+ <DESCRIPTION>Controls the calculation of the averages during an MD run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&AVERAGES T</USAGE>
+ <DESCRIPTION>Controls the calculations of the averages.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACQUISITION_START_TIME</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACQUISITION_START_TIME <REAL></USAGE>
+ <DESCRIPTION>Setup up the simulation time when the acquisition process to compute averages is started.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVERAGE_COLVAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVERAGE_COLVAR <LOGICAL></USAGE>
+ <DESCRIPTION>Switch for computing the averages of COLVARs.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_AVERAGES</NAME>
+ <DESCRIPTION>Controls the output the averaged quantities</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTART_AVERAGES</NAME>
+ <DESCRIPTION>Stores information for restarting averages.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ITIMES_START</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ITIMES_START <INTEGER></USAGE>
+ <DESCRIPTION>TIME STEP starting the evaluation of averages</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVECPU</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVECPU <REAL></USAGE>
+ <DESCRIPTION>CPU average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEHUGONIOT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEHUGONIOT <REAL></USAGE>
+ <DESCRIPTION>HUGONIOT average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVETEMP_BARO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVETEMP_BARO <REAL></USAGE>
+ <DESCRIPTION>BAROSTAT TEMPERATURE average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEPOT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEPOT <REAL></USAGE>
+ <DESCRIPTION>POTENTIAL ENERGY average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEKIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEKIN <REAL></USAGE>
+ <DESCRIPTION>KINETIC ENERGY average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVETEMP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVETEMP <REAL></USAGE>
+ <DESCRIPTION>TEMPERATURE average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEKIN_QM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEKIN_QM <REAL></USAGE>
+ <DESCRIPTION>QM KINETIC ENERGY average in QMMM runs</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVETEMP_QM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVETEMP_QM <REAL></USAGE>
+ <DESCRIPTION>QM TEMPERATURE average in QMMM runs</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEVOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEVOL <REAL></USAGE>
+ <DESCRIPTION>VOLUME average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVECELL_A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVECELL_A <REAL></USAGE>
+ <DESCRIPTION>CELL VECTOR A average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVECELL_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVECELL_B <REAL></USAGE>
+ <DESCRIPTION>CELL VECTOR B average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVECELL_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVECELL_C <REAL></USAGE>
+ <DESCRIPTION>CELL VECTOR C average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEALPHA <REAL></USAGE>
+ <DESCRIPTION>ALPHA cell angle average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEBETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEBETA <REAL></USAGE>
+ <DESCRIPTION>BETA cell angle average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVEGAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVEGAMMA <REAL></USAGE>
+ <DESCRIPTION>GAMMA cell angle average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_ECONS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_ECONS <REAL></USAGE>
+ <DESCRIPTION>CONSTANT ENERGY average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PRESS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PRESS <REAL></USAGE>
+ <DESCRIPTION>PRESSURE average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PXX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PXX <REAL></USAGE>
+ <DESCRIPTION>P_{XX} average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_VIR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_VIR <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV VIRIAL average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_TOT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_TOT <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV TOTAL average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_KIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_KIN <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV KINETIC average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_CNSTR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_CNSTR <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV CONSTRAINTS average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_XC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_XC <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV XC average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_PV_FOCK_4C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>9</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_PV_FOCK_4C <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>PV XC average</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_COLVARS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_COLVARS <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>COLVARS averages</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AVE_MMATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVE_MMATRIX <REAL> .. <REAL></USAGE>
+ <DESCRIPTION>METRIC TENSOR averages</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>THERMAL_REGION</NAME>
+ <DESCRIPTION>Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined inside and outside the thermal regions should undergo Langevin MD or NVE Born-Oppenheimer MD. The theory behind Langevin MD using different regions can be found in articles by Kantorovitch et al. listed below.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Kantorovich2008</NAME>
+ <NUMBER>135</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Kantorovich2008b</NAME>
+ <NUMBER>136</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_RESCALING</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Control the rescaling ot the velocities in all the regions, according to the temperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is active.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_LANGEVIN_DEFAULT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>do_langevin_default .FALSE.</USAGE>
+ <DESCRIPTION>If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the thermal regions to undergo langevin MD or not. If not, then the atoms will undergo NVE Born-Oppenheimer MD.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DEFINE_REGION</NAME>
+ <DESCRIPTION>This section provides the possibility to define arbitrary region</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms belonging to the region.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temperature 5.0</USAGE>
+ <DESCRIPTION>The temperature in K used to initialize the velocities of the atoms in this region</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>temp_tol 0.0</USAGE>
+ <DESCRIPTION>Maximum accepted temperature deviation from the expected value for this region. If temp_tol=0 no rescaling is performed</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_LANGEVIN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>do_langevin .TRUE.</USAGE>
+ <DESCRIPTION>When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region should undergo Langevin MD. If not, then they will undergo NVE Born-Oppenheimer MD.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all print_keys for thermal_regions</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMPERATURE</NAME>
+ <DESCRIPTION>Controls output of temperature per region.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LANGEVIN_REGIONS</NAME>
+ <DESCRIPTION>Controls output of information on which atoms underwent Langevin MD and which atoms did not.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during an MD run</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_LAST</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_LAST LOGICAL</USAGE>
+ <DESCRIPTION>Print the output and restart file if walltime is reached or if an external EXIT command is given. It still requires the keyword LAST to be present for the specific print key (in case the last step should not match with the print_key iteration number).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output the ener file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL_ENERGY</NAME>
+ <DESCRIPTION>Controls the output of the shell-energy file (only if shell-model)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMP_KIND</NAME>
+ <DESCRIPTION>Controls the output of the temperature computed separately for each kind</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMP_SHELL_KIND</NAME>
+ <DESCRIPTION>Controls the output of the temperature of the shell-core motion computed separately for each kind</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CENTER_OF_MASS</NAME>
+ <DESCRIPTION>Controls the printing of COM velocity during an MD</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COEFFICIENTS</NAME>
+ <DESCRIPTION>Controls the printing of coefficients during an MD run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ROTATIONAL_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info during the calculation of the translational/rotational degrees of freedom.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints atomic coordinates in the standard orientation. Coordinates are not affected during the calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic and summary information during the Molecular Dynamics</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CASCADE</NAME>
+ <DESCRIPTION>Defines the parameters for the setup of a cascade simulation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&CASCADE on</USAGE>
+ <DESCRIPTION>Controls the activation of the CASCADE section.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY 20.0</USAGE>
+ <DESCRIPTION>Total energy transferred to the system during the cascade event.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>keV</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>ATOM_LIST</NAME>
+ <DESCRIPTION>Defines a list of atoms for which the initial velocities are modified</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{{Integer} {Real} {Real} {Real} {Real}}</USAGE>
+ <DESCRIPTION>Defines the list of atoms for which the velocities are modified. Each record consists of the atomic index, the velocity vector, and a weight to define which fraction of the total energy is assigned to the current atom:<p><tt><big>Atomic_index v<sub>x</sub> v<sub>y</sub> v<sub>x</sub> Weight</big></tt></p></DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DRIVER</NAME>
+ <DESCRIPTION>This section defines the parameters needed to run in i-PI driver mode.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>unix LOGICAL</USAGE>
+ <DESCRIPTION>Use a UNIX socket rather than an INET socket.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PORT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>port <INTEGER></USAGE>
+ <DESCRIPTION>Port number for the i-PI server.</DESCRIPTION>
+ <DEFAULT_VALUE>12345</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HOST</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>host <HOSTNAME></USAGE>
+ <DESCRIPTION>Host name for the i-PI server.</DESCRIPTION>
+ <DEFAULT_VALUE>localhost</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FREE_ENERGY</NAME>
+ <DESCRIPTION>Controls the calculation of free energy and free energy derivatives with different possible methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>METADYN</NAME>
+ <DESCRIPTION>Metadynamics</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UI</NAME>
+ <DESCRIPTION>Umbrella Integration</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AC</NAME>
+ <DESCRIPTION>Alchemical Change</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD (METADYN|UI|AC)</USAGE>
+ <DESCRIPTION>Defines the method to use to compute free energy.</DESCRIPTION>
+ <DEFAULT_VALUE>METADYN</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>METADYN</NAME>
+ <DESCRIPTION>This section sets parameters to set up a calculation of metadynamics.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandenEijnden2006</NAME>
+ <NUMBER>6</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_PLUMED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_PLUMED .FALSE./.TRUE.</USAGE>
+ <DESCRIPTION>Specify whether to use plumed as an external metadynamics driver.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PLUMED_INPUT_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PLUMED_INPUT_FILE ./FILENAME</USAGE>
+ <DESCRIPTION>Specify the file name of the external plumed input file</DESCRIPTION>
+ <DEFAULT_VALUE>./plumed.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_NT_HILLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_NT_HILLS {integer}</USAGE>
+ <DESCRIPTION>Specify the minimum MD step interval between spawning two hills. If specified, it must be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied before MIN_NT_HILLS MD steps have been performed, the MD will continue without any spawning until MIN_NT_HILLS is reached. The default value has the net effect of skipping this check.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NT_HILLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NT_HILLS {integer}</USAGE>
+ <DESCRIPTION>Specify the maximum MD step interval between spawning two hills. When negative, no new hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect. The latteris useful when one wants to add a custom constant bias potential.</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE <REAL></USAGE>
+ <DESCRIPTION>If a Lagrangian scheme is used the temperature for the collective variables is specified.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_DISP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_DISP <REAL></USAGE>
+ <DESCRIPTION>Minimum displacement between hills before placing a new hill.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OLD_HILL_NUMBER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OLD_HILL_NUMBER <INT></USAGE>
+ <DESCRIPTION>Index of the last hill spawned for this walker.Needed to calculate MIN_DISP</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OLD_HILL_STEP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OLD_HILL_STEP <INT></USAGE>
+ <DESCRIPTION>Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HILL_TAIL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HILL_TAIL_CUTOFF <REAL></USAGE>
+ <DESCRIPTION>By setting this variable larger than 0 the tail of the Gaussian hill is damped to zero faster. The Gaussian function is multiplied by a cutoff function that becomes active at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian and SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are METAVAR-dependent. (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^Q_EXP)</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_EXPONENT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_EXPONENT <INT></USAGE>
+ <DESCRIPTION>Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q_EXPONENT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Q_EXPONENT <INT></USAGE>
+ <DESCRIPTION>Exponent at the denominator of the cutoff function to damp the tail of the Gaussian.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SLOW_GROWTH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SLOW_GROWTH {logical}</USAGE>
+ <DESCRIPTION>Let the last hill grow slowly over NT_HILLS.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMP_TOL <REAL></USAGE>
+ <DESCRIPTION>If a Lagrangian scheme is used the temperature tolerance for the collective variables is specified.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LANGEVIN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LANGEVIN {logical}</USAGE>
+ <DESCRIPTION>If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a LANGEVIN scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>VandenEijnden2006</NAME>
+ <NUMBER>6</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WW <REAL></USAGE>
+ <DESCRIPTION>Specifies the height of the gaussian to spawn. Default 0.1 .</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_HILLS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_HILLS</USAGE>
+ <DESCRIPTION>This keyword enables the spawning of the hills. Default .FALSE.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WELL_TEMPERED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WELL_TEMPERED</USAGE>
+ <DESCRIPTION>This keyword enables Well-tempered metadynamics. Default .FALSE.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>Barducci2008</NAME>
+ <NUMBER>102</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_T</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_T <REAL></USAGE>
+ <DESCRIPTION>If Well-tempered metaD is used, the temperature parameter must be specified.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WTGAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WTGAMMA <REAL></USAGE>
+ <DESCRIPTION>If Well-tempered metaD is used, the gamma parameter must be specified if not DELTA_T.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAGRANGE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAGRANGE</USAGE>
+ <DESCRIPTION>Specifies whether an extended-lagrangian should be used. Default .FALSE.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>step_start_val <integer></USAGE>
+ <DESCRIPTION>The starting step value for metadynamics</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NHILLS_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>nhills_start_val <integer></USAGE>
+ <DESCRIPTION>The starting value of previously spawned hills</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLVAR_AVG_TEMPERATURE_RESTART</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLVAR_AVG_TEMPERATURE_RESTART 0.0</USAGE>
+ <DESCRIPTION>COLVAR average temperature. Only for restarting purposes.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TAMCSTEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TAMCSteps <integer></USAGE>
+ <DESCRIPTION>Number of sampling points for z</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMESTEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timestep <real></USAGE>
+ <DESCRIPTION>The length of an integration step for colvars (TAMC only)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>METAVAR</NAME>
+ <DESCRIPTION>This section specify the nature of the collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA <REAL></USAGE>
+ <DESCRIPTION>Specifies the lambda parameter of the collective variable in the extended lagrangian scheme.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MASS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MASS <REAL></USAGE>
+ <DESCRIPTION>Specifies the mass parameter of the collective variable in the extended lagrangian scheme.</DESCRIPTION>
+ <DEFAULT_UNIT>amu</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA {real}</USAGE>
+ <DESCRIPTION>Specifies the friction term in Langevin integration of the collective variable in the extended lagrangian scheme.</DESCRIPTION>
+ <DEFAULT_UNIT>fs^-1</DEFAULT_UNIT>
+ <REFERENCE>
+ <NAME>VandenEijnden2006</NAME>
+ <NUMBER>6</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <NAME type="alias">WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE <REAL></USAGE>
+ <DESCRIPTION>Specifies the scale factor for the following collective variable. The history dependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar} [EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined METAVAR and nhills is the number of spawned hills.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLVAR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLVAR {integer}</USAGE>
+ <DESCRIPTION>Specifies the colvar on which to apply metadynamics.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WALL</NAME>
+ <DESCRIPTION>Controls the activation of walls on COLVAR during a metadynamic run.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>REFLECTIVE</NAME>
+ <DESCRIPTION>Reflective wall. Colvar velocity is inverted when the colvar is beyond the wall position.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUADRATIC</NAME>
+ <DESCRIPTION>Applies a quadratic potential at the wall position.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUARTIC</NAME>
+ <DESCRIPTION>Applies a quartic potential at the wall position.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Applies a gaussian potential at the wall position.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No walls are applied.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE> TYPE (REFLECTIVE|QUADRATIC|QUARTIC|GAUSSIAN|NONE)</USAGE>
+ <DESCRIPTION>Specify the type of wall</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POSITION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION <REAL></USAGE>
+ <DESCRIPTION>Specify the value of the colvar for the wall position</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>REFLECTIVE</NAME>
+ <DESCRIPTION>Parameters controlling the reflective wall</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIRECTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>WALL_PLUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards larger values of COLVAR</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WALL_MINUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards smaller values of COLVAR</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE> TYPE (WALL_PLUS|WALL_MINUS)</USAGE>
+ <DESCRIPTION>Specify the direction of the wall.</DESCRIPTION>
+ <DEFAULT_VALUE>WALL_PLUS</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QUADRATIC</NAME>
+ <DESCRIPTION>Parameters controlling the quadratic wall</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIRECTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>WALL_PLUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards larger values of COLVAR</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WALL_MINUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards smaller values of COLVAR</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE> TYPE (WALL_PLUS|WALL_MINUS)</USAGE>
+ <DESCRIPTION>Specify the direction of the wall.</DESCRIPTION>
+ <DEFAULT_VALUE>WALL_PLUS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K <REAL></USAGE>
+ <DESCRIPTION>Specify the value of the quadratic potential constant: K*(CV-POS)^2</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QUARTIC</NAME>
+ <DESCRIPTION>Parameters controlling the quartic wall</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIRECTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>WALL_PLUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards larger values of COLVAR</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WALL_MINUS</NAME>
+ <DESCRIPTION>Wall extends from the position towards smaller values of COLVAR</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE> TYPE (WALL_PLUS|WALL_MINUS)</USAGE>
+ <DESCRIPTION>Specify the direction of the wall.</DESCRIPTION>
+ <DEFAULT_VALUE>WALL_PLUS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K <REAL></USAGE>
+ <DESCRIPTION>Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Parameters controlling the gaussian wall.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K <REAL></USAGE>
+ <DESCRIPTION>Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA <REAL></USAGE>
+ <DESCRIPTION>Specify the width of the gaussian: WW*e^(-((CV-POS)/sigma)^2)</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPLE_WALKERS</NAME>
+ <DESCRIPTION>Enables and configures the metadynamics using multiple walkers.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MULTIPLE_WALKERS T</USAGE>
+ <DESCRIPTION>Controls the usage of the multiple walkers in a metadynamics run.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">WALKER_ID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WALKER_ID <INTEGER></USAGE>
+ <DESCRIPTION>Sets the walker ID for the local metadynamics run.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NUMBER_OF_WALKERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_WALKERS <INTEGER></USAGE>
+ <DESCRIPTION>Sets the total number of walkers in the metadynamic run.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WALKER_COMM_FREQUENCY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WALKER_COMM_FREQUENCY <INTEGER></USAGE>
+ <DESCRIPTION>Sets the frequency (in unit of spawned hills) for the communication between the several walkers, in order to update the local list of hills with the ones coming from the other walkers</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WALKERS_STATUS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WALKERS_STATUS <INTEGER> .. <INTEGER></USAGE>
+ <DESCRIPTION>Stores the status of the several walkers in the local run.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>WALKERS_FILE_NAME</NAME>
+ <DESCRIPTION>Specify the basename for the NUMBER_OF_WALKERS files used to communicate between the walkers. Absolute path can be input as well together with the filename. One file will be created for each spawned hill.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{String}</USAGE>
+ <DESCRIPTION>Specified the communication filename for each walker.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during an metadynamics run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic and summary information during metadynamics.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TEMPERATURE_COLVAR</NAME>
+ <DESCRIPTION>Controls the printing of the temperature of COLVARS in an extended lagrangian scheme.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COLVAR</NAME>
+ <DESCRIPTION>Controls the printing of COLVAR summary information during metadynamics. When an extended Lagrangian use used, the files contain (in order): colvar value of the extended Lagrangian, instantaneous colvar value, force due to the harmonic term of the extended Lagrangian and the force due to the previously spawned hills, the force due to the walls, the velocities in the extended Lagrangian, the potential of the harmonic term of the Lagrangian, the potential energy of the hills, the potential energy of the walls and the temperature of the extended Lagrangian. When the extended Lagrangian is not used, all related fields are omitted.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>COLVAR</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HILLS</NAME>
+ <DESCRIPTION>Controls the printing of HILLS summary information during metadynamics. The file contains: instantaneous colvar value, width of the spawned gaussian and height of the gaussian. According the value of the EACH keyword this file may not be synchronized with the COLVAR file.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>HILLS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SPAWNED_HILLS_POS</NAME>
+ <DESCRIPTION>The position of the spawned hills during metadynamics.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify the spawned hills</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SPAWNED_HILLS_SCALE</NAME>
+ <DESCRIPTION>The scales of the spawned hills during metadynamics.Used for RESTART. When a scale is zero in one or more directions, the Gaussian hill is assumed to be infinitely wide in those directions. The latter can be used to combine spawned hills from multiple 1D metadynamics runs in one multidimensional metadynamics run.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify the spawned hills</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SPAWNED_HILLS_HEIGHT</NAME>
+ <DESCRIPTION>The height of the spawned hills during metadynamics.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specify the spawned hills</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SPAWNED_HILLS_INVDT</NAME>
+ <DESCRIPTION>The inverse of the DELTA_T parameter used for Well-Tempered metadynamics.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specify the spawned hills</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXT_LAGRANGE_SS0</NAME>
+ <DESCRIPTION>Colvar position within an extended Lagrangian formalism.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specified the positions</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXT_LAGRANGE_VVP</NAME>
+ <DESCRIPTION>Colvar velocities within an extended Lagrangian formalism.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specified the velocities</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXT_LAGRANGE_SS</NAME>
+ <DESCRIPTION>Colvar Theta within an extended Lagrangian formalism.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specified the theta</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXT_LAGRANGE_FS</NAME>
+ <DESCRIPTION>Colvar force within an extended Lagrangian formalism.Used for RESTART.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Specified the theta</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>UMBRELLA_INTEGRATION</NAME>
+ <DESCRIPTION>Controls the calculation of free energy derivatives with the umbrella integration method.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CONVERGENCE_CONTROL</NAME>
+ <DESCRIPTION>This section specify parameters controlling the convergence of the free energy.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COARSE_GRAINED_WIDTH</NAME>
+ <NAME type="alias">CG_WIDTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COARSE_GRAINED_WIDTH <INTEGER></USAGE>
+ <DESCRIPTION>Width of segments in MD steps to generate the set of coarse grained data, providing a correlation independent data set.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_COARSE_GRAINED_WIDTH</NAME>
+ <NAME type="alias">MAX_CG_WIDTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_COARSE_GRAINED_WIDTH <INTEGER></USAGE>
+ <DESCRIPTION>Max Width of segments in MD steps to generate the set of coarse grained data.</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COARSE_GRAINED_POINTS</NAME>
+ <NAME type="alias">CG_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COARSE_GRAINED_POINTS <INTEGER></USAGE>
+ <DESCRIPTION>Set the minimum amount of coarse grained points to collect before starting the statistical analysis</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV <REAL></USAGE>
+ <DESCRIPTION>Set the relative tolerance for the convergence of the collective variable averages used to compute the free energy.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_CONFIDENCE_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K_CONFIDENCE_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Set the confidence limit for the Mann-Kendall trend test.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SW_CONFIDENCE_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SW_CONFIDENCE_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Set the confidence limit for the Shapiro-Wilks normality test.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VN_CONFIDENCE_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VN_CONFIDENCE_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Set the confidence limit for the Von Neumann serial correlation test.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>UVAR</NAME>
+ <DESCRIPTION>This section specify the nature of the collective variables used in computing the free energy.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLVAR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLVAR {integer}</USAGE>
+ <DESCRIPTION>Specifies the colvar used to compute free energy</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ALCHEMICAL_CHANGE</NAME>
+ <DESCRIPTION>Controls the calculation of delta free energies with the alchemical change method.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PARAMETER</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS k</USAGE>
+ <DESCRIPTION>Defines the perturbing parameter of the alchemical change tranformation</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHTING_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTING_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the weighting function (umbrella potential, part of the mixing function)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV <REAL></USAGE>
+ <DESCRIPTION>Set the relative tolerance for the convergence of the free energy derivative</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEQUIL_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEQUIL_STEPS <INTEGER></USAGE>
+ <DESCRIPTION>Set the number of equilibration steps, skipped to compute averages</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FREE_ENERGY_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic and summary information during the Free Energy calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Section specifying information regarding how to impose constraints on the system.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHAKE_TOLERANCE</NAME>
+ <NAME type="alias">SHAKE_TOL</NAME>
+ <NAME type="alias">SHAKE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHAKE_TOLERANCE <REAL></USAGE>
+ <DESCRIPTION>Set the tolerance for the shake/rattle constraint algorithm.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROLL_TOLERANCE</NAME>
+ <NAME type="alias">ROLL_TOL</NAME>
+ <NAME type="alias">ROLL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROLL_TOLERANCE <REAL></USAGE>
+ <DESCRIPTION>Set the tolerance for the roll constraint algorithm.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONSTRAINT_INIT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONSTRAINT_INIT <LOGICAL></USAGE>
+ <DESCRIPTION>Apply constraints to the initial position and velocities. Default is to apply constraints only after the first MD step.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>HBONDS</NAME>
+ <DESCRIPTION>This section is used to set bonds constraints involving Hydrogen atoms</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_TYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS <CHARACTER></USAGE>
+ <DESCRIPTION>Defines the atoms' type forming a bond with an hydrogen. If not specified the default bond value of the first molecule is used as constraint target</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLECULE {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME {character} .. {character}</USAGE>
+ <DESCRIPTION>Specifies the names of the molecule on which the constraint will be applied.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not shake HBONDS in the QM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not shake HBONDS in the MM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGETS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGETS {real} {real} {real}</USAGE>
+ <DESCRIPTION>The constrained distances' values for the types defines in ATOM_TYPE.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>G3X3</NAME>
+ <DESCRIPTION>This section is used to set 3x3 (3 atoms and 3 distances) constraints.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <NAME type="alias">MOL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOL {integer}</USAGE>
+ <DESCRIPTION>Specifies the molecule kind number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME {character}</USAGE>
+ <DESCRIPTION>Specifies the name of the molecule on which the constraint will be applied.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERMOLECULAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERMOLECULAR <LOGICAL></USAGE>
+ <DESCRIPTION>Specify if the constraint/restraint is intermolecular.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS 1 3 6</USAGE>
+ <DESCRIPTION>Atoms' index on which apply the constraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTANCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCES {real} {real} {real}</USAGE>
+ <DESCRIPTION>The constrained distances' values.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the QM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the MM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>G4X6</NAME>
+ <DESCRIPTION>This section is used to set 4x6 (4 atoms and 6 distances) constraints.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <NAME type="alias">MOL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOL {integer}</USAGE>
+ <DESCRIPTION>Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME {character}</USAGE>
+ <DESCRIPTION>Specifies the name of the molecule on which the constraint will be applied.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERMOLECULAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERMOLECULAR <LOGICAL></USAGE>
+ <DESCRIPTION>Specify if the constraint/restraint is intermolecular.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS 1 3 6 4</USAGE>
+ <DESCRIPTION>Atoms' index on which apply the constraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTANCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>6</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCES {real} {real} {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>The constrained distances' values.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the QM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the MM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>VIRTUAL_SITE</NAME>
+ <DESCRIPTION>This section is used to set a virtual interaction-site constraint.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <NAME type="alias">MOL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOL {integer}</USAGE>
+ <DESCRIPTION>Specifies the molecule number on which constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME {character}</USAGE>
+ <DESCRIPTION>Specifies the name of the molecule on which the constraint will be applied.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERMOLECULAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERMOLECULAR <LOGICAL></USAGE>
+ <DESCRIPTION>Specify if the constraint/restraint is intermolecular.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS 1 2 3 4</USAGE>
+ <DESCRIPTION>Atoms' index on which apply the constraint (v i j k), first is virtual site</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS {real} {real}</USAGE>
+ <DESCRIPTION>The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the QM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the MM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>COLLECTIVE</NAME>
+ <DESCRIPTION>Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLVAR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLVAR {int}</USAGE>
+ <DESCRIPTION>Specifies the index (in input file order) of the type of colvar to constrain.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLECULE {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the molecule kind (in input file order)on which the constraint will be applied. MOLECULE and MOLNAME keyword exclude themself mutually.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME {character}</USAGE>
+ <DESCRIPTION>Specifies the name of the molecule on which the constraint will be applied.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERMOLECULAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERMOLECULAR <LOGICAL></USAGE>
+ <DESCRIPTION>Specify if the constraint/restraint is intermolecular.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>Specifies the target value of the constrained collective variable (units depend on the colvar).</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_GROWTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_GROWTH {real}</USAGE>
+ <DESCRIPTION>Specifies the growth speed of the target value of the constrained collective variable.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_LIMIT {real}</USAGE>
+ <DESCRIPTION>Specifies the limit of the growth of the target value of the constrained collective variable. By default no limit at the colvar growth is set.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the QM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the MM region within a QM/MM calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FIXED_ATOMS</NAME>
+ <DESCRIPTION>This section is used to constraint the overall atomic position (X,Y,Z). In case a restraint is specified the value of the TARGET is considered to be the value of the coordinates at the beginning of the run or alternatively the corresponding value in the section: FIX_ATOM_RESTART.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENTS_TO_FIX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION>Fix only X component</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION>Fix only Y component</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION>Fix only Z component</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION>Fix X-Y components</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION>Fix X-Z components</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION>Fix Y-Z components</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Fix the full components of the atomic position.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMPONENTS_TO_FIX (x|y|z|xy|xz|yz|xyz)</USAGE>
+ <DESCRIPTION>Specify which components (X,Y,Z or combinations) of the atoms specified in the sectionwill be constrained/restrained.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms to freeze.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">MOLNAME</NAME>
+ <NAME type="alias">SEGNAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLNAME WAT MEOH</USAGE>
+ <DESCRIPTION>Specifies the name of the molecule to fix</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MM_SUBSYS</NAME>
+ <NAME type="alias">PROTEIN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>fix nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>only the MM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all MM atoms are fixed according to the argument.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">QM_SUBSYS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>fix nothing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>only the QM atoms itself</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_SUBSYS (NONE|ATOMIC|MOLECULAR)</USAGE>
+ <DESCRIPTION>In a QM/MM run all QM atoms are fixed according to the argument.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_QM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_QM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the QM region within a QM/MM calculation. This keyword is active only together with MOLNAME</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_MM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_MM <LOGICAL></USAGE>
+ <DESCRIPTION>Does not apply the constraint to the MM region within a QM/MM calculation. This keyword is active only together with MOLNAME</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Activate and specify information on restraint instead of constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Specifies the force constant for the harmonic restraint. The functional form for the restraint is: K*(X-TARGET)^2.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FIX_ATOM_RESTART</NAME>
+ <DESCRIPTION>Specify restart position only for FIXED_ATOMS restraints.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>The restarting position of fixed atoms for restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COLVAR_RESTART</NAME>
+ <DESCRIPTION>Specify restart position only for COLVAR restraints.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>The restarting values for COLVAR restraints. The order is an internal order. So if you decide to modify these values by hand first think what you're doing!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CONSTRAINT_INFO</NAME>
+ <DESCRIPTION>Prints information about iterative constraints solutions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LAGRANGE_MULTIPLIERS</NAME>
+ <DESCRIPTION>Prints out the lagrange multipliers of the specified constraints during an MD.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FLEXIBLE_PARTITIONING</NAME>
+ <DESCRIPTION>This section sets up flexible_partitioning</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CENTRAL_ATOM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CENTRAL_ATOM {integer}</USAGE>
+ <DESCRIPTION>Specifies the central atom.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">INNER_ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INNER_ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that should remain close to the central atom.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">OUTER_ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUTER_ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that should remain far from the central atom.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">INNER_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INNER_RADIUS {real}</USAGE>
+ <DESCRIPTION>radius of the inner wall</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">OUTER_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUTER_RADIUS {real}</USAGE>
+ <DESCRIPTION>radius of the outer wall</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH 1.0</USAGE>
+ <DESCRIPTION>Sets the force constant of the repulsive harmonic potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIAS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIAS F</USAGE>
+ <DESCRIPTION>If a bias potential counter-acting the weight term should be applied (recommended).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE 300</USAGE>
+ <DESCRIPTION>Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature</DESCRIPTION>
+ <DEFAULT_VALUE>9.47323944E+07</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SMOOTH_WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SMOOTH_WIDTH 0.2</USAGE>
+ <DESCRIPTION>Sets the width of the smooth counting function.</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>WEIGHTS</NAME>
+ <DESCRIPTION>Controls the printing of FP info during flexible partitioning simulations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>FLEXIBLE_PARTIONING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CONTROL</NAME>
+ <DESCRIPTION>Controls the printing of FP info at startup</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MC</NAME>
+ <DESCRIPTION>This section sets parameters to set up a MonteCarlo calculation.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSTEP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSTEP {integer}</USAGE>
+ <DESCRIPTION>Specifies the number of MC cycles.</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IPRINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IPRINT {integer}</USAGE>
+ <DESCRIPTION>Prints coordinate/cell/etc information every IPRINT steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMOVES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMOVES {integer}</USAGE>
+ <DESCRIPTION>Specifies the number of classical moves between energy evaluations.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSWAPMOVES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSWAPMOVES {integer}</USAGE>
+ <DESCRIPTION>How many insertions to try per swap move.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LBIAS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LBIAS {logical}</USAGE>
+ <DESCRIPTION>Dictates if we presample moves with a different potential.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LSTOP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LSTOP {logical}</USAGE>
+ <DESCRIPTION>Makes nstep in terms of steps, instead of cycles.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LDISCRETE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LDISCRETE {logical}</USAGE>
+ <DESCRIPTION>Changes the volume of the box in discrete steps, one side at a time.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART {logical}</USAGE>
+ <DESCRIPTION>Read initial configuration from restart file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NVIRIAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NVIRIAL {integer}</USAGE>
+ <DESCRIPTION>Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)</DESCRIPTION>
+ <DEFAULT_VALUE>1000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENSEMBLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>TRADITIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEMC_NVT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEMC_NPT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VIRIAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)</USAGE>
+ <DESCRIPTION>Specify the type of simulation</DESCRIPTION>
+ <DEFAULT_VALUE>TRADITIONAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Name of the restart file for MC information.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOVES_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOVES_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print the move statistics to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOLECULES_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOLECULES_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print the number of molecules to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATE_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATE_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print the current coordinates to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print current energies to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DATA_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DATA_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print current configurational info to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print current cell length info to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISP_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISP_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>The file to print current maximum displacement info to.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BOX2_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BOX2_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>For GEMC, the name of the input file for the other box.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PRESSURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE {real}</USAGE>
+ <DESCRIPTION>The pressure for NpT simulations, in bar.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE {real}</USAGE>
+ <DESCRIPTION>The temperature of the simulation, in Kelvin.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VIRIAL_TEMPS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VIRIAL_TEMPS {real} {real} ...</USAGE>
+ <DESCRIPTION>The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISCRETE_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISCRETE_STEP {real}</USAGE>
+ <DESCRIPTION>The size of the discrete volume move step, in angstroms.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ETA {real} {real} ...</USAGE>
+ <DESCRIPTION>The free energy bias (in Kelvin) for swapping a molecule of each type into this box.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMTOSKIP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMTOSKIP {integer}</USAGE>
+ <DESCRIPTION>Number of random numbers from the acceptance/rejection stream to skip</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>AVBMC</NAME>
+ <DESCRIPTION>Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001).</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PBIAS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBIAS {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of swapping to an inner region in an AVBMC swap move for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">AVBMC_ATOM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVBMC_ATOM {integer} {integer} ...</USAGE>
+ <DESCRIPTION>The target atom for an AVBMC swap move for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">AVBMC_RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVBMC_RMIN {real} {real} ...</USAGE>
+ <DESCRIPTION>The inner radius for an AVBMC swap move, in angstroms for every molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">AVBMC_RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AVBMC_RMAX {real} {real} ...</USAGE>
+ <DESCRIPTION>The outer radius for an AVBMC swap move, in angstroms, for every molecule type.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOVE_PROBABILITIES</NAME>
+ <DESCRIPTION>Parameters for fraction of moves performed for each move type.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMHMC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMHMC {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a hybrid MC move.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMTRANS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMTRANS {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a molecule translation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMAVBMC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMAVBMC {real}</USAGE>
+ <DESCRIPTION>The probability of attempting an AVBMC swap move.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMTRAION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMTRAION {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a conformational change.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMSWAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMSWAP {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a swap move.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMVOLUME</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMVOLUME {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a volume move.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOL_PROBABILITIES</NAME>
+ <DESCRIPTION>Probabilities of attempting various moves types on the various molecular types present in the simulation.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMAVBMC_MOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMAVBMC_MOL {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of attempting an AVBMC swap move on each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMSWAP_MOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMSWAP_MOL {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of attempting a molecule swap of a given molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMROT_MOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMROT_MOL {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of attempting a molecule rotation of a given molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMTRAION_MOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMTRAION_MOL {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of attempting a conformational change of a given molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PMTRANS_MOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMTRANS_MOL {real} {real} ...</USAGE>
+ <DESCRIPTION>The probability of attempting a molecule translation of a given molecule type.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOX_PROBABILITIES</NAME>
+ <DESCRIPTION>Probabilities of attempting various moves types on the box.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMHMC_BOX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMHMC_BOX {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a HMC move on this box.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PMVOL_BOX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PMVOL_BOX {real}</USAGE>
+ <DESCRIPTION>The probability of attempting a volume move on this box (GEMC_NpT).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOVE_UPDATES</NAME>
+ <DESCRIPTION>Frequency for updating move maximum displacements.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IUPVOLUME</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IUPVOLUME {integer}</USAGE>
+ <DESCRIPTION>Every iupvolume steps update maximum volume displacement.</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IUPTRANS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IUPTRANS {integer}</USAGE>
+ <DESCRIPTION>Every iuptrans steps update maximum translation/rotation/configurational changes.</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MAX_DISPLACEMENTS</NAME>
+ <DESCRIPTION>The maximum displacements for all attempted moves.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOL_DISPLACEMENTS</NAME>
+ <DESCRIPTION>Maximum displacements for every move type that requires a value for each molecular type in the simulation.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMBOND</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMBOND {real} {real} ...</USAGE>
+ <DESCRIPTION>Maximum bond length displacement, in angstroms, for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMANGLE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMANGLE {real} {real} ...</USAGE>
+ <DESCRIPTION>Maximum bond angle displacement, in degrees, for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMDIHEDRAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMDIHEDRAL {real} {real} ...</USAGE>
+ <DESCRIPTION>Maximum dihedral angle distplacement, in degrees, for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMROT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMROT {real} {real} ...</USAGE>
+ <DESCRIPTION>Maximum rotational displacement, in degrees, for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMTRANS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMTRANS {real} {real} ...</USAGE>
+ <DESCRIPTION>Maximum translational displacement, in angstroms, for each molecule type.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOX_DISPLACEMENTS</NAME>
+ <DESCRIPTION>Maximum displacements for any move that is performed on each simulation box.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMVOLUME</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMVOLUME {real}</USAGE>
+ <DESCRIPTION>Maximum volume displacement, in angstrom**3.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TMC</NAME>
+ <DESCRIPTION>A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_ENERGY_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_ENERGY_SIZE {INTEGER}</USAGE>
+ <DESCRIPTION>amount of CPUs per group for energy calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_ENERGY_NR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_ENERGY_NR {INTEGER}</USAGE>
+ <DESCRIPTION>amount of groups for exact energy calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_CC_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_CC_SIZE {INTEGER}</USAGE>
+ <DESCRIPTION>amount of of CPUs per group for configurational change</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_ANLYSIS_NR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_ANALYSIS_NR {INTEGER}</USAGE>
+ <DESCRIPTION>amount of groups (cores) for analysing the configurations</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>1</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NUM_MC_ELEM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_MC_ELEM {INTEGER}</USAGE>
+ <DESCRIPTION>the minimum Markov Chain elements, to be sampled</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RND_DETERMINISTIC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RND_INIT {INTEGER}</USAGE>
+ <DESCRIPTION>the initialisation number for the random number generator</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TASK_TYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TASK_TYPE {OPTION}</USAGE>
+ <DESCRIPTION>Select specialized types. Selectable:IDEAL_GAS (constant configuration energy E=0.0),</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>xxx_unspecified_xxx</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NR_TEMPERATURE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NR_TEMP {INTEGER}</USAGE>
+ <DESCRIPTION>the number of different temperature for parallel tempering</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} ...</USAGE>
+ <DESCRIPTION>one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE</DESCRIPTION>
+ <DEFAULT_VALUE>3.30000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_MV_ELEM_IN_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_MV_ELEM_IN_CELL {INTEGER}</USAGE>
+ <DESCRIPTION>the number of elements (atoms or molecules) moves in cell or sub box.if 0 all elements are moved once in a MC move</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUB_BOX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUB_BOX {REAL} {REAL} {REAL} OR SUB_BOX {REAL} for cubic</USAGE>
+ <DESCRIPTION>specifies the size ot the sub box. Standard moves only within subbox of random position, to compensate the potential difference of the approximate potential.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESSURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE {REAL}</USAGE>
+ <DESCRIPTION>enables NPT calculation with specified constant pressure [bar]</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VOLUME_ISOTROPIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VOLUME_ISOTROPIC {LOGICAL}</USAGE>
+ <DESCRIPTION>volume move is equal in each direction</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOVE_CENTER_OF_MASS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOVE_CENTER_OF_MASS {LOGICAL}</USAGE>
+ <DESCRIPTION>Moves the center of mass of defined molecules (in volume moves)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ESIMATE_ACC_PROB</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ESIMATE_ACC_PROB {LOGICAL}</USAGE>
+ <DESCRIPTION>set the estimation of the acceptance probability using run time information of the energy</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPECULATIVE_CANCELING</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPECULATIVE_CANCELING {LOGICAL}</USAGE>
+ <DESCRIPTION>enables or disables the speculative canceling. If we have further knowledge of acceptance probabilities using parent acceptance or the estimated energy.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_SCF_ENERGY_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_SCF_ENERGY_INFO {LOGICAL}</USAGE>
+ <DESCRIPTION>enables or disables the usage of SCF energy information for estimating the acceptance probability.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESULT_LIST_IN_MEMORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESULT_LIST_IN_MEMORY {LOGICAL}</USAGE>
+ <DESCRIPTION>enables the storing of the whole Markov Chain</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INFO_OUT_STEP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INFO_OUT_STEP_SIZE {INTEGER}</USAGE>
+ <DESCRIPTION>the number the amount of calculated configurations between to output printings.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_IN</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART or RSTART {FILENAME}</USAGE>
+ <DESCRIPTION>if existing use the last restart file</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>xxx_unspecified_xxx</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_OUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART or RESTART {INTEGER}</USAGE>
+ <DESCRIPTION>Defines the frequency to write restart files. If no frequency is specified (lone keyword) the restart file is written at the end (only). If the value is 0, no restart file is written at all. The frequency specifies is related to the calculated Markov chain elements</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>-9</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ENERGY_FILE_NAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>input file name for the exact potential energy calculation.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_ONLY_ACC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_ONLY_ACC {LOGICAL}</USAGE>
+ <DESCRIPTION>printing only accepted elements of the Markov Chain.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_COORDS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_COORDS {LOGICAL}</USAGE>
+ <DESCRIPTION>printing coordinates of the Markov Chain elements</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_FORCES {LOGICAL}</USAGE>
+ <DESCRIPTION>printing forces of the Markov Chain elements</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_DIPOLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_DIPOLE {LOGICAL}</USAGE>
+ <DESCRIPTION>enables the calculation and printing the exact cell dipoles (only for QS methods)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_CELL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_CELL {LOGICAL}</USAGE>
+ <DESCRIPTION>printing the cell vectors of the Markov Chain elements</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_ENERGIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_ENERGIES {LOGICAL}</USAGE>
+ <DESCRIPTION>printing the different calculated energies (approximated, scf and exact)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DOT_TREE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DOT_TREE {filename}</USAGE>
+ <DESCRIPTION>file name for GrapgViz dot file</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>tmc_tree.dot</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALL_CONF_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALL_CONF_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>file name for printing every single calculated configuration (e.g. for fitting).</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_TEST_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_TEST_OUTPUT {LOGICAL}</USAGE>
+ <DESCRIPTION>printing different values for regtest comparison</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>MOVE_TYPE</NAME>
+ <DESCRIPTION>This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_TRANS</USAGE>
+ <DESCRIPTION>The name of the move type described in this section.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE {real}</USAGE>
+ <DESCRIPTION>Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROB {real}</USAGE>
+ <DESCRIPTION>Defines the probability of the move (considering the ration between the selected moves)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_ACC_PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_ACC_PROB {real}</USAGE>
+ <DESCRIPTION>Defines the initial probability of accepting the move.</DESCRIPTION>
+ <DEFAULT_VALUE>2.30000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} ...</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the move. Up to now only used for the atom swap.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>NMC_MOVES</NAME>
+ <DESCRIPTION>This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NR_NMC_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NR_NMC_STEPS {INTEGER}</USAGE>
+ <DESCRIPTION>the number of Nested Mont Carlo moves with in one MC move should be huge enough to reach euilibrium state</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMC_FILE_NAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMC_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>input file name for the approximate potential for Nested Monte Carlo.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>xxx_unspecified_xxx</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROB {real}</USAGE>
+ <DESCRIPTION>Defines the probability of the NMC move (considering the ration between the selected other moves)the probabilities of the move types in the NMC section defines only the weight within the NMC steps</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_ACC_PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_ACC_PROB {real}</USAGE>
+ <DESCRIPTION>Defines the initial probability of accepting the move.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>MOVE_TYPE</NAME>
+ <DESCRIPTION>This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_TRANS</USAGE>
+ <DESCRIPTION>The name of the move type described in this section.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE {real}</USAGE>
+ <DESCRIPTION>Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROB {real}</USAGE>
+ <DESCRIPTION>Defines the probability of the move (considering the ration between the selected moves)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_ACC_PROB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_ACC_PROB {real}</USAGE>
+ <DESCRIPTION>Defines the initial probability of accepting the move.</DESCRIPTION>
+ <DEFAULT_VALUE>2.30000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} ...</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the move. Up to now only used for the atom swap.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TMC_ANALYSIS</NAME>
+ <DESCRIPTION>Analysing the Markov Chain elments with the specified methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART {LOGICAL}</USAGE>
+ <DESCRIPTION>Enables/disables the reading and writing of analysis restart files</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PREFIX_ANA_FILES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANA_FILES_PREFIX {prefix}</USAGE>
+ <DESCRIPTION>specifies a prefix for all analysis files.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}</USAGE>
+ <DESCRIPTION>Mass density in the simulation cell, or if specified in sub cubes</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">G_R</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>G_R or G_R {INTEGER}</USAGE>
+ <DESCRIPTION>Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>-1</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CLASSICAL_DIPOLE_MOMENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}</USAGE>
+ <DESCRIPTION>calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIPOLE_ANALYSIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}</USAGE>
+ <DESCRIPTION>Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this configurations have all the same energy.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>xxx_unspecified_xxx</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEVIATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEVIATION {LOGICAL}</USAGE>
+ <DESCRIPTION>Calculates the deviation of the position from the last configuration</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>This section specifies the charge of the MM atoms</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind of the charge.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE {real}</USAGE>
+ <DESCRIPTION>Defines the charge of the MM atom in electron charge unit.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TMC_ANALYSIS_FILES</NAME>
+ <DESCRIPTION>Analysing the Markov Chain elments with the specified methods, reading form default or specified files</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART {LOGICAL}</USAGE>
+ <DESCRIPTION>Enables/disables the reading and writing of analysis restart files</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PREFIX_ANA_FILES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANA_FILES_PREFIX {prefix}</USAGE>
+ <DESCRIPTION>specifies a prefix for all analysis files.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DENSITY or DENSITY {INTEGER} {INTEGER} {INTEGER}</USAGE>
+ <DESCRIPTION>Mass density in the simulation cell, or if specified in sub cubes</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">G_R</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>G_R or G_R {INTEGER}</USAGE>
+ <DESCRIPTION>Radial Distribution Function for each pair of atomsusing the amount of specified bins within MAX(cell_lenght)/2</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>-1</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CLASSICAL_DIPOLE_MOMENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CLASSICAL_DIPOLE_MOMENTS or CLASSICAL_DIPOLE_MOMENTS {LOGICAL}</USAGE>
+ <DESCRIPTION>calculates the classical dipole Moment. Following flag specifies if they should be written. Class. Dip. Mom. are also used to unfold the exact dipole moment.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIPOLE_ANALYSIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIPOLE_ANALYSIS or DIPOLE_ANALYSIS {type}</USAGE>
+ <DESCRIPTION>Enables analysis of dipole moments, espacially dielectric constant. An additional type can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles (-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this configurations have all the same energy.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>xxx_unspecified_xxx</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEVIATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEVIATION {LOGICAL}</USAGE>
+ <DESCRIPTION>Calculates the deviation of the position from the last configuration</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NR_TEMPERATURE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NR_TEMP {INTEGER}</USAGE>
+ <DESCRIPTION>the number of different temperature for parallel tempering</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE {REAL} |OR| TEMPERATURE {REAL} {REAL} ...</USAGE>
+ <DESCRIPTION>one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3 ... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE</DESCRIPTION>
+ <DEFAULT_VALUE>3.30000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIRECTORIES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIRECTORIES {DIR1/} {DIR2/} ...</USAGE>
+ <DESCRIPTION>Analysing multiple directories, created by standard parallel MC (e.g. using TMC farming</DESCRIPTION>
+ <DEFAULT_VALUE>./</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_ENV_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_ENV_FILE {filename}</USAGE>
+ <DESCRIPTION>input file name for force env, to get initial configuration with dimensions and cell</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE></LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POSITION_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION_FILE {filename}</USAGE>
+ <DESCRIPTION>file name for analysing the position file</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE></LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE {filename}</USAGE>
+ <DESCRIPTION>file name for analysing the cell file</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE></LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIPOLE_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIPOLE_FILE {filename}</USAGE>
+ <DESCRIPTION>file name for analysing the dipole file</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE></LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_ELEM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_ELEM {INTEGER}</USAGE>
+ <DESCRIPTION>start analysis at element with number #</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">END_ELEM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>END_ELEM {INTEGER}</USAGE>
+ <DESCRIPTION>end analysis at element with number #</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>This section specifies the charge of the MM atoms</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind of the charge.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE {real}</USAGE>
+ <DESCRIPTION>Defines the charge of the MM atom in electron charge unit.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PINT</NAME>
+ <DESCRIPTION>The section that controls a path integral run</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify number beads to use</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROC_PER_REPLICA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify number of processors to use for each replica</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ITERATION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the iteration number from which it should be counted</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>The temperature you want to simulate</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_TOL</NAME>
+ <NAME type="alias">TEMP_TO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>dt 1.0</USAGE>
+ <DESCRIPTION>timestep (might be subdivised in nrespa subtimesteps</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NRESPA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>number of respa steps for the bead for each md step</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSFORMATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NORMAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>STAGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSFORMATION (NORMAL|STAGE)</USAGE>
+ <DESCRIPTION>Specifies the coordinate transformation to use</DESCRIPTION>
+ <DEFAULT_VALUE>NORMAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIX_CENTROID_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Propagate all DOF but the centroid - useful for equilibration of the non-centroid modes (activated only if TRANSFORMATION==NORMAL)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>NORMALMODE</NAME>
+ <DESCRIPTION>Controls the normal mode transformation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q_CENTROID</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Value of the thermostat mass of centroid degree of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q_BEAD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Value of the thermostat mass of non-centroid degrees of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MODEFACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>mass scale factor for non-centroid degrees of freedom</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STAGING</NAME>
+ <DESCRIPTION>The section that controls the staging transformation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">J</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Value of the j parameter for the staging transformation</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q_END</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Value of the nose-hoover mass for the endbead (Q_end)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BEADS</NAME>
+ <DESCRIPTION>Sets positions and velocities of the beads</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for BEADS used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for BEADS used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NOSE</NAME>
+ <DESCRIPTION>Controls the Nose-Hoover thermostats</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NNOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>length of nose-hoover chain. 0 means no thermostat</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for NOSE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for NOSE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GLE</NAME>
+ <DESCRIPTION>paramameters of the gle thermostat. This section can be generated from https://epfl-cosmo.github.io/gle4md/index.html?page=matrix</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ceriotti2009</NAME>
+ <NUMBER>99</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Ceriotti2009b</NAME>
+ <NUMBER>100</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIM 6</USAGE>
+ <DESCRIPTION>Size of the gle matrix</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_SCALE 0.5</USAGE>
+ <DESCRIPTION>scaling factor for matrix A (for generic matrix A, depends on the characteristic frequency of the system).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>ps^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">A_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A_LIST real real real</USAGE>
+ <DESCRIPTION>A matrix The defaults give optimal sampling for most cristalline and liquid compounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">C_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C_LIST real real real</USAGE>
+ <DESCRIPTION>C matrix</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>THERMOSTAT_ENERGY</NAME>
+ <DESCRIPTION>Information to initialize the CSVR thermostat energy.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify an initial thermostat energy for CSVR thermostat.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>S</NAME>
+ <DESCRIPTION>The s variable for GLE used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify s variable for GLE thermostat</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INIT</NAME>
+ <DESCRIPTION>Controls the initialization if the beads are not present</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVY_POS_SAMPLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Sample bead positions assuming free particle behavior (performs a Levy random walk of length P around the classical position of each atom at the physical temperature defined in PINT%TEMP)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVY_CORRELATED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Use the same Levy path for all atoms, though with mass-dependent variances (might help at very low T)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVY_TEMP_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Multiplicative correction factor for the temperature at which the Levy walk is performed (correction is due to the interactions that modify the spread of a free particle)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVY_SEED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LEVY_SEED <INTEGER></USAGE>
+ <DESCRIPTION>Initial seed for the (pseudo)random number generator that controls Levy walk for bead positions.</DESCRIPTION>
+ <DEFAULT_VALUE>1234</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>add gaussian noise to the positions of the beads</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CENTROID_SPEED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>adds random velocity component to the centroid modes (useful to correct for the averaging out of the speed of various beads)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VELOCITY_QUENCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>set the initial velocities to zero</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VELOCITY_SCALE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scale initial velocities to the temperature given in MOTION%PINT%TEMP</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HELIUM</NAME>
+ <DESCRIPTION>The section that controls optional helium solvent environment (highly experimental, not for general use yet)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Whether or not to actually use this section</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HELIUM_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Simulate helium solvent only, disregard solute entirely</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_ENV</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of independent helium environments (only for restarts, do not set explicitly)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Name of the Helium interaction potential file</DESCRIPTION>
+ <DEFAULT_VALUE>HELIUM.POT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of helium atoms</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBEADS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of helium path integral beads</DESCRIPTION>
+ <DEFAULT_VALUE>25</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INOROT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of MC iterations at the same time slice(s)</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IROT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>how often to reselect the time slice(s) to work on</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BISECTION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>how many time slices to change at once (+1). Must be a power of 2 currently</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_PERM_CYCLE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>how large cyclic permutations to try</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Use periodic boundary conditions for helium</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent - give only two of them; NOTE 2: for small cell sizes specify NATOMS instead)</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_SHAPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CUBE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OCTAHEDRON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_SHAPE (CUBE|OCTAHEDRON)</USAGE>
+ <DESCRIPTION>PBC unit cell shape for helium</DESCRIPTION>
+ <DEFAULT_VALUE>CUBE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>trial density of helium for determining the helium box size</DESCRIPTION>
+ <DEFAULT_VALUE>2.18600000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-3</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESAMPLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Presample He coordinates before first PIMD step</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DROP_UNUSED_ENVS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Drop He environments if N_restart > N_runtime (Warning: this will cause data loss in the restart file!)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>M-SAMPLING</NAME>
+ <DESCRIPTION>Permutation cycle length sampling settings</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">M-VALUE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Value of m treated in a special way</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">M-RATIO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Probability ratio betw M-VALUE and other cycle lengths</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RDF</NAME>
+ <DESCRIPTION>Radial distribution function generation settings</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAXR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Maximum RDF range, defaults to unit cell size</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBIN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of bins</DESCRIPTION>
+ <DEFAULT_VALUE>700</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RHO</NAME>
+ <DESCRIPTION>Density distribution settings</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Whether or not to actually calculate densities (requires significant amount of memory, depending on the value of NBIN)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBIN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of bins</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IWEIGHT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Weight the restarted density should be given (number of MC steps used to average the restarted density, negative value - the same weight as the run-time density, usually should not be changed)</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBE_DATA</NAME>
+ <DESCRIPTION>Density data used for restarts</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Cubefile data</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for HELIUM used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PERM</NAME>
+ <DESCRIPTION>Permutation state used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} ...</USAGE>
+ <DESCRIPTION>Specify particle index permutation for every helium atom</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCE</NAME>
+ <DESCRIPTION>Forces exerted by the helium on the solute system (used for restarts)</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Number of real values should be 3 * <num_solute_atoms> * <num_solute_beads></DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RNG_STATE</NAME>
+ <DESCRIPTION>Random number generator state for all processors</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>automatically filled, do not edit by hand</USAGE>
+ <DESCRIPTION>Three real arrays of DIMENSION(3,2) times two RNG streams - 36 real values per processor</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>The section that controls the output of the helium code</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of the helium energies (averaged over MC step)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SDENSITY</NAME>
+ <DESCRIPTION>Controls the output of the helium superfluid density</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COORDINATES</NAME>
+ <DESCRIPTION>Controls the output of helium coordinates</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Bead coordinates and connectivity is written in PDB format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Only bead coordinates are written in XYZ format</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (PDB|XYZ)</USAGE>
+ <DESCRIPTION>Output file format for the coordinates</DESCRIPTION>
+ <DEFAULT_VALUE>PDB</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RDF</NAME>
+ <DESCRIPTION>Controls the output of the helium radial distribution function</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RHO</NAME>
+ <DESCRIPTION>Controls the output of the helium density (Gaussian cube file format)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PLENGTH</NAME>
+ <DESCRIPTION>Controls the output of the helium permutation length</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ACCEPTS</NAME>
+ <DESCRIPTION>Controls the output of the helium acceptance data</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERM</NAME>
+ <DESCRIPTION>Controls the output of the helium permutation state</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCES</NAME>
+ <DESCRIPTION>Controls the output of the helium forces on the solute</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCES_INST</NAME>
+ <DESCRIPTION>Controls the output of the instantaneous helium forces on the solute</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WNUMBER</NAME>
+ <DESCRIPTION>Controls the output of the helium winding number</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the path integral-specific output</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the output of the path integral energies</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CENTROID_POS</NAME>
+ <DESCRIPTION>Controls the output of the centroid's position</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Output file format for the positions of centroid</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CENTROID_VEL</NAME>
+ <DESCRIPTION>Controls the output of the centroid's velocity</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>bohr*au_t^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Output file format for the velocity of centroid</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CENTROID_GYR</NAME>
+ <DESCRIPTION>Controls the output of the centroid's radii of gyration</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COM</NAME>
+ <DESCRIPTION>Controls the output of the center of mass</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BAND</NAME>
+ <DESCRIPTION>The section that controls a BAND run</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ELBER1987</NAME>
+ <NUMBER>17</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>JONSSON1998</NAME>
+ <NUMBER>16</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Henkelman2000b</NAME>
+ <NUMBER>15</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Henkelman2000</NAME>
+ <NUMBER>14</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Trygubenko2004</NAME>
+ <NUMBER>13</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPROC_REP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of processors to be used per replica environment (for parallel runs)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROC_DIST_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>INTERLEAVED</NAME>
+ <DESCRIPTION>Interleaved distribution</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCKED</NAME>
+ <DESCRIPTION>Blocked distribution</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROC_DIST_TYPE (INTERLEAVED|BLOCKED)</USAGE>
+ <DESCRIPTION>Specify the topology of the mapping of processors into replicas.</DESCRIPTION>
+ <DEFAULT_VALUE>BLOCKED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>B-NEB</NAME>
+ <DESCRIPTION>Bisection NEB</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IT-NEB</NAME>
+ <DESCRIPTION>Improved tangent NEB</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CI-NEB</NAME>
+ <DESCRIPTION>Climbing Image NEB</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>D-NEB</NAME>
+ <DESCRIPTION>Doubly NEB</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SM</NAME>
+ <DESCRIPTION>String Method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EB</NAME>
+ <DESCRIPTION>Elastic Band (Hamiltonian formulation)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)</USAGE>
+ <DESCRIPTION>Specifies the type of BAND calculation</DESCRIPTION>
+ <DEFAULT_VALUE>IT-NEB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_REPLICA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of Replica to use in the BAND</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_COLVARS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Uses a version of the band scheme projected in a subspace of colvars.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POT_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full potential (no projections in a subspace of colvars)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FE</NAME>
+ <DESCRIPTION>Free energy (requires a projections in a subspace of colvars)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ME</NAME>
+ <DESCRIPTION>Minimum energy (requires a projections in a subspace of colvars)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POT_TYPE (FULL|FE|ME)</USAGE>
+ <DESCRIPTION>Specifies the type of potential used in the BAND calculation</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATE_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Compute at each BAND step the RMSD and rotate the frames in order to minimize it.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Enables the alignment of the frames at the beginning of a BAND calculation. This keyword does not affect the rotation of the replicas during a BAND calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_SPRING</NAME>
+ <NAME type="alias">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the value of the spring constant</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONVERGENCE_CONTROL</NAME>
+ <DESCRIPTION>Setup parameters to control the convergence criteria for BAND</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DR {real}</USAGE>
+ <DESCRIPTION>Tolerance on the maximum value of the displacement on the BAND.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FORCE {real}</USAGE>
+ <DESCRIPTION>Tolerance on the maximum value of Forces on the BAND.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_DR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_DR {real}</USAGE>
+ <DESCRIPTION>Tolerance on RMS displacements on the BAND.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMS_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMS_FORCE {real}</USAGE>
+ <DESCRIPTION>Tolerance on RMS Forces on the BAND.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CI_NEB</NAME>
+ <DESCRIPTION>Controls parameters for CI-NEB type calculation only.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSTEPS_IT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of steps of IT-NEB to perform before switching on the CI algorithm</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STRING_METHOD</NAME>
+ <DESCRIPTION>Controls parameters for String Method type calculation only.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the oder of the spline used in the String Method.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SMOOTHING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Smoothing parameter for the reparametrization of the frames.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>OPTIMIZE_BAND</NAME>
+ <DESCRIPTION>Specify the optimization method for the band</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPT_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MD</NAME>
+ <DESCRIPTION>Molecular Dynamics based Optimizer</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Coupled Steepest Descent / DIIS</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPT_TYPE (MD|DIIS)</USAGE>
+ <DESCRIPTION>Specifies the type optimizer used for the band</DESCRIPTION>
+ <DEFAULT_VALUE>DIIS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZE_END_POINTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Performs also an optimization of the end points of the band.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>MD</NAME>
+ <DESCRIPTION>Activate the MD based optimization procedure for BAND</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the maximum number of MD steps</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIMESTEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>timestep 1.0</USAGE>
+ <DESCRIPTION>The length of an integration step</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the initial temperature</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>TEMP_CONTROL</NAME>
+ <DESCRIPTION>Setup parameters to control the temperature during a BAND MD run.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the target temperature</DESCRIPTION>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the tolerance on the temperature for rescaling</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMP_TOL_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of steps to apply a temperature control</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VEL_CONTROL</NAME>
+ <DESCRIPTION>Setup parameters to control the velocity during a BAND MD run.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANNEALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the annealing coefficient</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROJ_VELOCITY_VERLET</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROJ_VELOCITY_VERLET <LOGICAL></USAGE>
+ <DESCRIPTION>Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time the cosine between velocities and forces is < 0 velocities are zeroed.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SD_LIKE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SD_LIKE <LOGICAL></USAGE>
+ <DESCRIPTION>Zeros velocity at each MD step emulating a steepest descent like(SD_LIKE) approach</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Activate the DIIS based optimization procedure for BAND</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SD_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the maximum number of SD steps to perform before switching on DIIS (the minimum number will always be equal to N_DIIS).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEPS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the maximum number of optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_DIIS</NAME>
+ <NAME type="alias">NDIIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 4</USAGE>
+ <DESCRIPTION>Number of history vectors to be used with DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEPSIZE <REAL></USAGE>
+ <DESCRIPTION>Initial stepsize used for the line search, sometimes this parametercan be reduced to stablize DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEPSIZE <REAL></USAGE>
+ <DESCRIPTION>Maximum stepsize used for the line search, sometimes this parametercan be reduced to stablize the LS for particularly difficult initial geometries</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NP_LS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NP_LS <INTEGER></USAGE>
+ <DESCRIPTION>Number of points used in the line search SD.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NO_LS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Does not perform LS during SD. Useful in combination with a proper STEPSIZE for particularly out of equilibrium starting geometries.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHECK_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Performes a series of checks on the DIIS solution in order to accept the DIIS step. If set to .FALSE. the only check performed is that the angle between the DIIS solution and the reference vector is less than Pi/2. Can be useful if many DIIS steps are rejected.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DIIS_INFO</NAME>
+ <DESCRIPTION>Controls the printing of diis info during a BAND run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>REPLICA</NAME>
+ <DESCRIPTION>Specify coordinates and velocities (possibly) of the replica</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLLECTIVE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLLECTIVE {real} .. {real}</USAGE>
+ <DESCRIPTION>Specifies the value of the collective variables used in the projected BAND method. The order of the values is the order of the COLLECTIVE section in the constraints/restraints section</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for BAND used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for BAND used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify velocities of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the BAND run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_CONFIGURATION_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_CONFIGURATION_INFO <LOGICAL></USAGE>
+ <DESCRIPTION>Print information for the setup of the initial configuration.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CONVERGENCE_INFO</NAME>
+ <DESCRIPTION>Controls the printing of the convergence criteria during a BAND run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>REPLICA_INFO</NAME>
+ <DESCRIPTION>Controls the printing of each replica info during a BAND run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the printing of the ENER file in a BAND run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the BAND banner</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during an MD run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TRAJECTORY</NAME>
+ <DESCRIPTION>Controls the output of the trajectory</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the trajectory.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL_TRAJECTORY</NAME>
+ <DESCRIPTION>Controls the output of the trajectory of shells when the shell-model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the trajectory of shells.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CORE_TRAJECTORY</NAME>
+ <DESCRIPTION>Controls the output of the trajectory of cores when the shell-model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the trajectory of cores.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CELL</NAME>
+ <DESCRIPTION>Controls the output of the simulation cell. For later analysis of the trajectory it is recommendable that the frequency of printing is the same as the one used for the trajectory file.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VELOCITIES</NAME>
+ <DESCRIPTION>Controls the output of the velocities</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>bohr*au_t^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the velocities.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL_VELOCITIES</NAME>
+ <DESCRIPTION>Controls the output of the velocities of shells when the shell model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>bohr*au_t^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the velocities of shells.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CORE_VELOCITIES</NAME>
+ <DESCRIPTION>controls the output of the velocities of cores when the shell model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>bohr*au_t^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the velocities of cores.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STRUCTURE_DATA</NAME>
+ <DESCRIPTION>Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POSITION</NAME>
+ <NAME type="alias">POS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION {integer} {integer} {integer}..{integer}</USAGE>
+ <DESCRIPTION>Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POSITION_SCALED</NAME>
+ <NAME type="alias">POS_SCALED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION_SCALED {integer} {integer} {integer}..{integer}</USAGE>
+ <DESCRIPTION>Print the position vectors in scaled coordinates of the atoms specified by a list of their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">DISTANCE</NAME>
+ <NAME type="alias">DIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCE {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the distance between the atoms a and b specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ANGLE</NAME>
+ <NAME type="alias">ANG</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANGLE {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the angle formed by the atoms specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">DIHEDRAL_ANGLE</NAME>
+ <NAME type="alias">DIHEDRAL</NAME>
+ <NAME type="alias">DIH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCE_MIXING_LABELS</NAME>
+ <DESCRIPTION>Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the force mixing labels.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCES</NAME>
+ <DESCRIPTION>Controls the output of the forces</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>hartree*bohr^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the forces.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHELL_FORCES</NAME>
+ <DESCRIPTION>controls the output of the forces on shells when shell-model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>hartree*bohr^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the forces on shells.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CORE_FORCES</NAME>
+ <DESCRIPTION>controls the output of the forces on cores when shell-model is used</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>hartree*bohr^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file for the forces on cores.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MIXED_ENERGIES</NAME>
+ <DESCRIPTION>Controls the output of the energies of the tworegular FORCE_EVALS in the MIXED methodprinted is step,time,Etot,E_F1,E_F2,CONS_QNT</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STRESS</NAME>
+ <DESCRIPTION>Controls the output of the stress tensor</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of the restart file during runs. By default keeps a short history of three restarts. See also RESTART_HISTORY</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum number of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLIT_RESTART_FILE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLIT_RESTART_FILE yes</USAGE>
+ <DESCRIPTION>If specified selected input sections, which are growing with the number of atoms in the system, are written to another restart file in binary format instead of the default restart file in human readable ASCII format. This split of the restart file may provide significant memory savings and an accelerated I/O for systems with a very large number of atoms</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART_HISTORY</NAME>
+ <DESCRIPTION>Dumps unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TRANSLATION_VECTOR</NAME>
+ <DESCRIPTION>Dumps the translation vector applied along an MD (if any). Useful for postprocessing of QMMM trajectories in which the QM fragment is continuously centered in the QM box</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MULTIPLE_FORCE_EVALS</NAME>
+ <DESCRIPTION>Describes how to handle multiple force_evals.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_EVAL_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_EVAL_ORDER <INTEGER> .. <INTEGER></USAGE>
+ <DESCRIPTION>Specify the orders of the different force_eval. When using a MIXED force_eval this does not need to be specified in this list, because it that takes into account only the real energy contributions</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_SUBSYS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify if force_eval have different subsys. In case they share the same subsys, it needs to be specified only in the MIXED force_eval (if using MIXED) or in the force_eval corresponding to first force_eval of the previous order (when not using MIXED).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FORCE_EVAL</NAME>
+ <DESCRIPTION>parameters needed to calculate energy and forces and describe the system you want to analyze.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>QS</NAME>
+ <DESCRIPTION>Electronic structure methods (DFT, ...)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIST</NAME>
+ <DESCRIPTION>Molecular Mechanics</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QMMM</NAME>
+ <DESCRIPTION>Hybrid quantum classical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EIP</NAME>
+ <DESCRIPTION>Empirical Interatomic Potential</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUICKSTEP</NAME>
+ <DESCRIPTION>Electronic structure methods (DFT, ...)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EP</NAME>
+ <DESCRIPTION>Non-orthogonal perturbation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>Use a combination of two of the above</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD <STRING></USAGE>
+ <DESCRIPTION>Which method should be used to compute forces</DESCRIPTION>
+ <DEFAULT_VALUE>QS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRESS_TENSOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not compute stress tensor</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ANALYTICAL</NAME>
+ <DESCRIPTION>Compute the stress tensor analytically (if available).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERICAL</NAME>
+ <DESCRIPTION>Compute the stress tensor numerically.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIAGONAL_ANALYTICAL</NAME>
+ <DESCRIPTION>Compute the diagonal part only of the stress tensor analytically (if available).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIAGONAL_NUMERICAL</NAME>
+ <DESCRIPTION>Compute the diagonal part only of the stress tensor numerically</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)</USAGE>
+ <DESCRIPTION>Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>EXTERNAL_POTENTIAL</NAME>
+ <DESCRIPTION>Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z)</DESCRIPTION>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_LIST {INT} {INT} ..</USAGE>
+ <DESCRIPTION>Specifies the atoms on which the external potential will act</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESCALE_FORCES</NAME>
+ <DESCRIPTION>Section controlling the rescaling of forces. Useful when starting from quite bad geometries with unphysically large forces.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FORCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the Maximum Values of the force. If the force of one atom exceed this value it's rescaled to the MAX_FORCE value.</DESCRIPTION>
+ <DEFAULT_VALUE>4.21648784E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>This section contains all information to run with a hamiltonian defined by a mixing of force_evals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXING_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>LINEAR_COMBINATION</NAME>
+ <DESCRIPTION>Linear combination of force envs (support only 2 force_evals)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MINIMUM</NAME>
+ <DESCRIPTION>Use the force env with the minimum energy (support only 2 force_evals)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COUPLED</NAME>
+ <DESCRIPTION>Consider the force envs as a two state system with a given coupling matrix element (support only 2 force_evals)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Use the difference between the energy of the force envs as a restraint on the first (support only 2 force_evals)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GENMIX</NAME>
+ <DESCRIPTION>Defines a user-driven generica coupling (support for an unlimited number of force_eval)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXING_TYPE LINEAR_COMBINATION</USAGE>
+ <DESCRIPTION>The type of mixing to be employed</DESCRIPTION>
+ <DEFAULT_VALUE>LINEAR_COMBINATION</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_PARTITION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>group_partition 2 2 4 2 4</USAGE>
+ <DESCRIPTION>gives the exact number of processors for each group. If not specified processors allocated will be equally distributed for the specified subforce_eval, trying to build a number of groups equal to the number of subforce_eval specified.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGROUPS</NAME>
+ <NAME type="alias">NGROUP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ngroups 4</USAGE>
+ <DESCRIPTION>Gives the wanted number of groups. If not specified the number of groups is set to the number of subforce_eval defined.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>LINEAR</NAME>
+ <DESCRIPTION>Linear combination between two force_eval: F= lambda F1 + (1-lambda) F2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>lambda <REAL></USAGE>
+ <DESCRIPTION>Specify the mixing parameter lambda in the formula:</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COUPLING</NAME>
+ <DESCRIPTION>Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COUPLING_PARAMETER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COUPLING_PARAMETER <REAL></USAGE>
+ <DESCRIPTION>Coupling parameter H12 used in the coupling</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Restraint between two force_eval: E = E1 + k*(E1-E2-t)**2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RESTRAINT_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTRAINT_TARGET <REAL></USAGE>
+ <DESCRIPTION>Target value of the restraint (t)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RESTRAINT_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTRAINT_STRENGTH <REAL></USAGE>
+ <DESCRIPTION>Strength of the restraint (k) in k*(E1-E2-t)**2</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GENERIC</NAME>
+ <DESCRIPTION>User driven coupling between two or more force_eval.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MIXING_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXING_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the mixing functional form in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MAPPING</NAME>
+ <DESCRIPTION>Defines the mapping of atoms for the different force_eval with the mixed force_eval. The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the same geometrical structure). The mapping is based on defining fragments and the mapping the fragments between the several force_eval and the mixed force_eval</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FORCE_EVAL_MIXED</NAME>
+ <DESCRIPTION>Defines the fragments for the mixed force_eval (reference)</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAGMENT</NAME>
+ <DESCRIPTION>Fragment definition</DESCRIPTION>
+ <SECTION_PARAMETERS required="yes" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE><INTEGER></USAGE>
+ <DESCRIPTION>Defines the index of the fragment defined</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer}</USAGE>
+ <DESCRIPTION>Starting and ending atomic index defining one fragment must be provided</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FORCE_EVAL</NAME>
+ <DESCRIPTION>Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter)</DESCRIPTION>
+ <SECTION_PARAMETERS required="yes" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE><INTEGER></USAGE>
+ <DESCRIPTION>Defines the index of the force_eval for which fragments and mappings are provided</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEFINE_FRAGMENTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEFINE_FRAGMENTS <INTEGER> .. <INTEGER></USAGE>
+ <DESCRIPTION>Specify the fragments definition of the force_eval through the fragments of the force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval, assuming the order of the fragments for the specified force_eval is the same as the sequence of integers provided. Easier to USE should be preferred to the specification of the single fragments.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAGMENT</NAME>
+ <DESCRIPTION>Fragment definition</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE><INTEGER></USAGE>
+ <DESCRIPTION>Defines the index of the fragment defined</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <DEFAULT_KEYWORD required="yes" repeats="no">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer}</USAGE>
+ <DESCRIPTION>Starting and ending atomic index defining one fragment must be provided</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MAP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAP <INTEGER></USAGE>
+ <DESCRIPTION>Provides the index of the fragment of the MIXED force_eval mapped on the locally defined fragment.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in MIXED env.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information during the evaluation of the mixed environment.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Controls the printing of dipole information. Requires the DIPOLE calculation be active for all subforce_eval.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DFT</NAME>
+ <DESCRIPTION>parameter needed by dft programs</DESCRIPTION>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">BASIS_SET_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_SET</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the pseudo potential file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>POTENTIAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEMINAL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEMINAL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the geminal basis set file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_GEMINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WFN_RESTART_FILE_NAME</NAME>
+ <NAME type="alias">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WFN_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UKS</NAME>
+ <NAME type="alias">UNRESTRICTED_KOHN_SHAM</NAME>
+ <NAME type="alias">LSD</NAME>
+ <NAME type="alias">SPIN_POLARIZED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LSD</USAGE>
+ <DESCRIPTION>Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS</NAME>
+ <NAME type="alias">RESTRICTED_OPEN_KOHN_SHAM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS</USAGE>
+ <DESCRIPTION>Requests a restricted open Kohn-Sham calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLICITY</NAME>
+ <NAME type="alias">MULTIP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLICITY 3</USAGE>
+ <DESCRIPTION>Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE -1</USAGE>
+ <DESCRIPTION>The total charge of the system</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCITATIONS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TDLR</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TDDFPT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCITATIONS</USAGE>
+ <DESCRIPTION>If excitations should be calculated</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PLUS_U_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>LOWDIN</NAME>
+ <DESCRIPTION>Method based on Lowdin population analysis (computationally expensive, since the diagonalization of the overlap matrix is required, but possibly more robust than Mulliken)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULLIKEN</NAME>
+ <DESCRIPTION>Method based on Mulliken population analysis using the net AO and overlap populations (computationally cheap method)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULLIKEN_CHARGES</NAME>
+ <DESCRIPTION>Method based on Mulliken gross orbital populations (GOP)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD Lowdin</USAGE>
+ <DESCRIPTION>Method employed for the calculation of the DFT+U contribution</DESCRIPTION>
+ <DEFAULT_VALUE>MULLIKEN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RELAX_MULTIPLICITY</NAME>
+ <NAME type="alias">RELAX_MULTIP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RELAX_MULTIPLICITY 0.00001</USAGE>
+ <DESCRIPTION>Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. A threshold value greater than zero activates this option. Larger threshold values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBCELLS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBCELLS 1.5</USAGE>
+ <DESCRIPTION>Read the grid size for subcell generation in the construction of neighbor lists.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SURFACE_DIPOLE_CORRECTION</NAME>
+ <NAME type="alias">SURFACE_DIPOLE</NAME>
+ <NAME type="alias">SURF_DIP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SURF_DIP</USAGE>
+ <DESCRIPTION>For slab calculations with asymmetric geometries, activate the correction of the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>BENGTSSON1999</NAME>
+ <NUMBER>3</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SURF_DIP_DIR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION>Along x</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION>Along y</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION>Along z</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SURF_DIP_DIR Z</USAGE>
+ <DESCRIPTION>Cartesian axis parallel to surface normal.</DESCRIPTION>
+ <DEFAULT_VALUE>Z</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>SCF</NAME>
+ <DESCRIPTION>parameters needed perform an scf run</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_LUMO</NAME>
+ <NAME type="alias">MAX_ITER_LUMOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER_LUMO 100</USAGE>
+ <DESCRIPTION>The maximum number of iteration for the lumo computation</DESCRIPTION>
+ <DEFAULT_VALUE>299</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LUMO</NAME>
+ <NAME type="alias">EPS_LUMOS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LUMO 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy of the computation of the lumo energy</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 200</USAGE>
+ <DESCRIPTION>Maximum number of SCF iteration to be performed for one optimization</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF_HISTORY</NAME>
+ <NAME type="alias">MAX_SCF_HIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF_HISTORY 1</USAGE>
+ <DESCRIPTION>Maximum number of SCF iterations after the history pipeline is filled</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>1</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DIIS</NAME>
+ <NAME type="alias">MAX_DIIS_BUFFER_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DIIS 3</USAGE>
+ <DESCRIPTION>Maximum number of DIIS vectors to be used</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVEL_SHIFT</NAME>
+ <NAME type="alias">LSHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LEVEL_SHIFT 0.1</USAGE>
+ <DESCRIPTION>Use level shifting to improve convergence</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy for the scf convergence</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF_HISTORY</NAME>
+ <NAME type="alias">EPS_SCF_HIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF_HISTORY 1.e-5</USAGE>
+ <DESCRIPTION>target accuracy for the scf convergence after the history pipeline is filled</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>1.00000000E-05</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHOLESKY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>The cholesky algorithm is not used</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REDUCE</NAME>
+ <DESCRIPTION>Reduce is called</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTORE</NAME>
+ <DESCRIPTION>Reduce is replaced by two restore</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE</NAME>
+ <DESCRIPTION>Restore uses operator multiply by inverse of the triangular matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_DBCSR</NAME>
+ <DESCRIPTION>Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHOLESKY REDUCE</USAGE>
+ <DESCRIPTION>If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines</DESCRIPTION>
+ <DEFAULT_VALUE>RESTORE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_EIGVAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_EIGVAL 1.0</USAGE>
+ <DESCRIPTION>Throw away linear combinations of basis functions with a small eigenvalue in S</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DIIS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DIIS 5.0e-2</USAGE>
+ <DESCRIPTION>Threshold on the convergence to start using DIAG/DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCF_GUESS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Generate an atomic density using the atomic code</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Use the RESTART file as an initial guess (and ATOMIC if not present).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RANDOM</NAME>
+ <DESCRIPTION>Use random wavefunction coefficients.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CORE</NAME>
+ <DESCRIPTION>Diagonalize the core hamiltonian for an initial guess.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITIES</NAME>
+ <DESCRIPTION>Use the aux_basis_set for collocation.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HISTORY_RESTART</NAME>
+ <DESCRIPTION>Extrapolated from previous RESTART files.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOPAC</NAME>
+ <DESCRIPTION>Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPARSE</NAME>
+ <DESCRIPTION>Generate a sparse wavefunction using the atomic code (for OT based methods)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip initial guess (only for NON-SCC DFTB).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCF_GUESS RESTART</USAGE>
+ <DESCRIPTION>Change the initial guess for the wavefunction.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NROW_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NROW_BLOCK 31</USAGE>
+ <DESCRIPTION>sets the number of rows in a scalapack block</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NCOL_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NCOL_BLOCK 31</USAGE>
+ <DESCRIPTION>Sets the number of columns in a scalapack block</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADDED_MOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADDED_MOS</USAGE>
+ <DESCRIPTION>Number of additional MOS added for each spin</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_SCHEME</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GENERAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH-SPIN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_SCHEME HIGH-SPIN</USAGE>
+ <DESCRIPTION>Selects the ROKS scheme when ROKS is applied.</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH-SPIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_F</NAME>
+ <NAME type="alias">F_ROKS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_PARAMETER 1/2</USAGE>
+ <DESCRIPTION>Allows to define the parameter f for the general ROKS scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_PARAMETERS</NAME>
+ <NAME type="alias">ROKS_PARAMETER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>6</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2</USAGE>
+ <DESCRIPTION>Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv</DESCRIPTION>
+ <DEFAULT_VALUE>-5.00000000E-01 1.50000000E+00 5.00000000E-01 5.00000000E-01 1.50000000E+00 -5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>OT</NAME>
+ <DESCRIPTION>Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OT T</USAGE>
+ <DESCRIPTION>controls the activation of the ot method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STRICT</NAME>
+ <DESCRIPTION>Strict orthogonality: Taylor or diagonalization based algorithm.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IRAC</NAME>
+ <DESCRIPTION>Orbital Transformation based Iterative Refinement of the Approximative Congruence transformation (OT/IR).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STRICT</USAGE>
+ <DESCRIPTION>Algorithm to be used for OT</DESCRIPTION>
+ <DEFAULT_VALUE>STRICT</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IRAC_DEGREE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IRAC_DEGREE 4</USAGE>
+ <DESCRIPTION>The refinement polynomial degree (2, 3 or 4).</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IRAC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IRAC 5</USAGE>
+ <DESCRIPTION>Maximum allowed refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXED_PRECISION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXED_PRECISION T</USAGE>
+ <DESCRIPTION>Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHO_IRAC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHOL</NAME>
+ <DESCRIPTION>Cholesky.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLY</NAME>
+ <DESCRIPTION>Polynomial.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LWDN</NAME>
+ <DESCRIPTION>Loewdin.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHO_IRAC POLY</USAGE>
+ <DESCRIPTION>The orthogonality method.</DESCRIPTION>
+ <DEFAULT_VALUE>CHOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_FILTER_MATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_FILTER_MATRIX 1.0E-5</USAGE>
+ <DESCRIPTION>Sets the threshold for filtering the matrices.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC 1.0E-5</USAGE>
+ <DESCRIPTION>Targeted accuracy during the refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_QUICK_EXIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_QUICK_EXIT 1.0E-2</USAGE>
+ <DESCRIPTION>Only one extra refinement iteration is done when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_SWITCH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_SWITCH 1.0E-3</USAGE>
+ <DESCRIPTION>The algorithm switches to the polynomial refinement when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ON_THE_FLY_LOC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ON_THE_FLY_LOC T</USAGE>
+ <DESCRIPTION>On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Steepest descent: not recommended</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>Conjugate Gradients: most reliable, use for difficult systems. The total energy should decrease at every OT CG step if the line search is appropriate.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN</NAME>
+ <DESCRIPTION>Broyden mixing approximating the inverse Hessian</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMIZER DIIS</USAGE>
+ <DESCRIPTION>Minimizer to be used with the OT method</DESCRIPTION>
+ <DEFAULT_VALUE>CG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_DIIS</NAME>
+ <NAME type="alias">SAFER_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SAFE_DIIS ON</USAGE>
+ <DESCRIPTION>Reject DIIS steps if they point away from the minimum, do SD in that case.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_HISTORY_VEC</NAME>
+ <NAME type="alias">NDIIS</NAME>
+ <NAME type="alias">N_DIIS</NAME>
+ <NAME type="alias">N_BROYDEN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 4</USAGE>
+ <DESCRIPTION>Number of history vectors to be used with DIIS or BROYDEN</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_BETA 0.9</USAGE>
+ <DESCRIPTION>Underrelaxation for the broyden mixer</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_GAMMA 0.5</USAGE>
+ <DESCRIPTION>Backtracking parameter</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA 0.25</USAGE>
+ <DESCRIPTION>Curvature of energy functional.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ETA 0.7</USAGE>
+ <DESCRIPTION>Dampening of estimated energy curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_OMEGA 1.1</USAGE>
+ <DESCRIPTION>Growth limit of curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_DECREASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_DECREASE 0.7</USAGE>
+ <DESCRIPTION>Reduction of curvature on bad approximation.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_MIN 0.05</USAGE>
+ <DESCRIPTION>Minimum adaptive curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_FORGET_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_FORGET_HISTORY OFF</USAGE>
+ <DESCRIPTION>Forget history on bad approximation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ADAPTIVE_SIGMA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ADAPTIVE_SIGMA ON</USAGE>
+ <DESCRIPTION>Enable adaptive curvature estimation</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ENABLE_FLIP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ENABLE_FLIP ON</USAGE>
+ <DESCRIPTION>Ensure positive definite update</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINESEARCH</NAME>
+ <NAME type="alias">LINE_SEARCH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>... or on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINESEARCH GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>2PNT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEPSIZE 0.4</USAGE>
+ <DESCRIPTION>Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GOLD_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GOLD_TARGET 0.1</USAGE>
+ <DESCRIPTION>Target relative uncertainty in the location of the minimum for LINESEARCH GOLD</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE</NAME>
+ <DESCRIPTION>Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_KINETIC</NAME>
+ <DESCRIPTION>Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_S_INVERSE</NAME>
+ <DESCRIPTION>Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_KINETIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_UPDATE</NAME>
+ <DESCRIPTION>Performs a Hotelling update of the inverse if a previous preconditioner is present. Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_TAYLOR</NAME>
+ <NAME type="alias">EPSTAYLOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_TAYLOR 1.0E-15</USAGE>
+ <DESCRIPTION>Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_TAYLOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_TAYLOR 5</USAGE>
+ <DESCRIPTION>Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROTATION</USAGE>
+ <DESCRIPTION>Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP_NDDO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP_NDDO</USAGE>
+ <DESCRIPTION>Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGIES</USAGE>
+ <DESCRIPTION>Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCCUPATION_PRECONDITIONER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OCCUPATION_PRECONDITIONER</USAGE>
+ <DESCRIPTION>Preconditioner with the occupation numbers (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY</USAGE>
+ <DESCRIPTION>Add a non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY_STRENGTH</USAGE>
+ <DESCRIPTION>The prefactor for the non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAGONALIZATION</NAME>
+ <DESCRIPTION>Set up type and parameters for Kohn-Sham matrix diagonalization.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&DIAGONALIZATION T</USAGE>
+ <DESCRIPTION>controls the activation of the diagonalization method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STANDARD</NAME>
+ <DESCRIPTION>Standard diagonalization: LAPACK methods or Jacobi.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OT</NAME>
+ <DESCRIPTION>Iterative diagonalization using OT method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LANCZOS</NAME>
+ <DESCRIPTION>Block Krylov-space approach to self-consistent diagonalisation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION>Preconditioned blocked Davidson</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STANDARD</USAGE>
+ <DESCRIPTION>Algorithm to be used for diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>STANDARD</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JACOBI_THRESHOLD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JACOBI_THRESHOLD 1.0E-6</USAGE>
+ <DESCRIPTION>Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Stewart1982</NAME>
+ <NUMBER>84</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_JACOBI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_JACOBI 1.0E-5</USAGE>
+ <DESCRIPTION>Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Stewart1982</NAME>
+ <NUMBER>84</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ADAPT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ADAPT 0.01</USAGE>
+ <DESCRIPTION>Required accuracy in iterative diagonalization as compared to current SCF convergence</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 20</USAGE>
+ <DESCRIPTION>Maximum number of iterations in iterative diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ITER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ITER 1.e-8</USAGE>
+ <DESCRIPTION>Required accuracy in iterative diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>OT</NAME>
+ <DESCRIPTION>Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OT T</USAGE>
+ <DESCRIPTION>controls the activation of the ot method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STRICT</NAME>
+ <DESCRIPTION>Strict orthogonality: Taylor or diagonalization based algorithm.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IRAC</NAME>
+ <DESCRIPTION>Orbital Transformation based Iterative Refinement of the Approximative Congruence transformation (OT/IR).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STRICT</USAGE>
+ <DESCRIPTION>Algorithm to be used for OT</DESCRIPTION>
+ <DEFAULT_VALUE>STRICT</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IRAC_DEGREE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IRAC_DEGREE 4</USAGE>
+ <DESCRIPTION>The refinement polynomial degree (2, 3 or 4).</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IRAC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IRAC 5</USAGE>
+ <DESCRIPTION>Maximum allowed refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXED_PRECISION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXED_PRECISION T</USAGE>
+ <DESCRIPTION>Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHO_IRAC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHOL</NAME>
+ <DESCRIPTION>Cholesky.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLY</NAME>
+ <DESCRIPTION>Polynomial.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LWDN</NAME>
+ <DESCRIPTION>Loewdin.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHO_IRAC POLY</USAGE>
+ <DESCRIPTION>The orthogonality method.</DESCRIPTION>
+ <DEFAULT_VALUE>CHOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_FILTER_MATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_FILTER_MATRIX 1.0E-5</USAGE>
+ <DESCRIPTION>Sets the threshold for filtering the matrices.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC 1.0E-5</USAGE>
+ <DESCRIPTION>Targeted accuracy during the refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_QUICK_EXIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_QUICK_EXIT 1.0E-2</USAGE>
+ <DESCRIPTION>Only one extra refinement iteration is done when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_SWITCH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_SWITCH 1.0E-3</USAGE>
+ <DESCRIPTION>The algorithm switches to the polynomial refinement when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ON_THE_FLY_LOC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ON_THE_FLY_LOC T</USAGE>
+ <DESCRIPTION>On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Steepest descent: not recommended</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>Conjugate Gradients: most reliable, use for difficult systems. The total energy should decrease at every OT CG step if the line search is appropriate.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN</NAME>
+ <DESCRIPTION>Broyden mixing approximating the inverse Hessian</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMIZER DIIS</USAGE>
+ <DESCRIPTION>Minimizer to be used with the OT method</DESCRIPTION>
+ <DEFAULT_VALUE>CG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_DIIS</NAME>
+ <NAME type="alias">SAFER_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SAFE_DIIS ON</USAGE>
+ <DESCRIPTION>Reject DIIS steps if they point away from the minimum, do SD in that case.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_HISTORY_VEC</NAME>
+ <NAME type="alias">NDIIS</NAME>
+ <NAME type="alias">N_DIIS</NAME>
+ <NAME type="alias">N_BROYDEN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 4</USAGE>
+ <DESCRIPTION>Number of history vectors to be used with DIIS or BROYDEN</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_BETA 0.9</USAGE>
+ <DESCRIPTION>Underrelaxation for the broyden mixer</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_GAMMA 0.5</USAGE>
+ <DESCRIPTION>Backtracking parameter</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA 0.25</USAGE>
+ <DESCRIPTION>Curvature of energy functional.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ETA 0.7</USAGE>
+ <DESCRIPTION>Dampening of estimated energy curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_OMEGA 1.1</USAGE>
+ <DESCRIPTION>Growth limit of curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_DECREASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_DECREASE 0.7</USAGE>
+ <DESCRIPTION>Reduction of curvature on bad approximation.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_MIN 0.05</USAGE>
+ <DESCRIPTION>Minimum adaptive curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_FORGET_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_FORGET_HISTORY OFF</USAGE>
+ <DESCRIPTION>Forget history on bad approximation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ADAPTIVE_SIGMA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ADAPTIVE_SIGMA ON</USAGE>
+ <DESCRIPTION>Enable adaptive curvature estimation</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ENABLE_FLIP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ENABLE_FLIP ON</USAGE>
+ <DESCRIPTION>Ensure positive definite update</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINESEARCH</NAME>
+ <NAME type="alias">LINE_SEARCH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>... or on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINESEARCH GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>2PNT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEPSIZE 0.4</USAGE>
+ <DESCRIPTION>Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GOLD_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GOLD_TARGET 0.1</USAGE>
+ <DESCRIPTION>Target relative uncertainty in the location of the minimum for LINESEARCH GOLD</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE</NAME>
+ <DESCRIPTION>Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_KINETIC</NAME>
+ <DESCRIPTION>Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_S_INVERSE</NAME>
+ <DESCRIPTION>Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_KINETIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_UPDATE</NAME>
+ <DESCRIPTION>Performs a Hotelling update of the inverse if a previous preconditioner is present. Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_TAYLOR</NAME>
+ <NAME type="alias">EPSTAYLOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_TAYLOR 1.0E-15</USAGE>
+ <DESCRIPTION>Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_TAYLOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_TAYLOR 5</USAGE>
+ <DESCRIPTION>Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROTATION</USAGE>
+ <DESCRIPTION>Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP_NDDO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP_NDDO</USAGE>
+ <DESCRIPTION>Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGIES</USAGE>
+ <DESCRIPTION>Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCCUPATION_PRECONDITIONER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OCCUPATION_PRECONDITIONER</USAGE>
+ <DESCRIPTION>Preconditioner with the occupation numbers (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY</USAGE>
+ <DESCRIPTION>Add a non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY_STRENGTH</USAGE>
+ <DESCRIPTION>The prefactor for the non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KRYLOV</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NKRYLOV</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NKRYLOV 20</USAGE>
+ <DESCRIPTION>Dimension of the Krylov space used for the Lanczos refinement</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBLOCK 1</USAGE>
+ <DESCRIPTION>Size of the block of vectors refined simultaneously by the Lanczos procedure</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_KRYLOV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_KRYLOV 0.00001</USAGE>
+ <DESCRIPTION>Convergence criterion for the MOs</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STD_DIAG</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STD_DIAG 0.001</USAGE>
+ <DESCRIPTION>Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used. If negative Lanczos is started at the first iteration</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHECK_MOS_CONV</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHECK_MOS_CONV T</USAGE>
+ <DESCRIPTION>This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAG_SUB_SCF</NAME>
+ <DESCRIPTION>Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&DIAG_SUB_SCF T</USAGE>
+ <DESCRIPTION>controls the activation of inner SCF loop to refine occupations in MOS subspace</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 20</USAGE>
+ <DESCRIPTION>Maximum number of iterations for the SCF inner loop</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ENE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ENE 1.e-8</USAGE>
+ <DESCRIPTION>Required energy accuracy for convergence of subspace diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ADAPT_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ADAPT_SCF 1.e-1</USAGE>
+ <DESCRIPTION>Required density matrix accuracy as compared to current SCF convergence</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SKIP_SUB_DIAG</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SKIP_SUB_DIAG 0.001</USAGE>
+ <DESCRIPTION>Level of convergence to be reached before starting the internal loop of subspace rotations. Above this threshold only the outer diagonalization method is used. If negative the subspace rotation is started at the first iteration</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MIXING</NAME>
+ <DESCRIPTION>Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MIXING ON</USAGE>
+ <DESCRIPTION>Controls the activation of the mixing procedure</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No mixing is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_P_MIXING</NAME>
+ <DESCRIPTION>Direct mixing of new and old density matrices</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>KERKER_MIXING</NAME>
+ <DESCRIPTION>Mixing of the potential in reciprocal space using the Kerker damping</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PULAY_MIXING</NAME>
+ <DESCRIPTION>Pulay mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING</NAME>
+ <DESCRIPTION>Broyden mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING_NEW</NAME>
+ <DESCRIPTION>Broyden mixing second version</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTISECANT_MIXING</NAME>
+ <DESCRIPTION>Multisecant scheme for mixing</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD KERKER_MIXING</USAGE>
+ <DESCRIPTION>Mixing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_P_MIXING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be included</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.5</USAGE>
+ <DESCRIPTION>Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be added to the Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_BETA 0.2</USAGE>
+ <DESCRIPTION>Fraction of residual contribution to be added to Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMIXING 1</USAGE>
+ <DESCRIPTION>Minimal number of density mixing (should be greater than 0),before starting DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBUFFER</NAME>
+ <NAME type="alias">NPULAY</NAME>
+ <NAME type="alias">NBROYDEN</NAME>
+ <NAME type="alias">NMULTISECANT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBUFFER 2</USAGE>
+ <DESCRIPTION>Number of previous steps stored for the actual mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_W0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_W0 0.03</USAGE>
+ <DESCRIPTION> w0 parameter used in Broyden mixing</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WREF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WREF 0.2</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WMAX 10.0</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGULARIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGULARIZATION 0.000001</USAGE>
+ <DESCRIPTION>Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEP .2</USAGE>
+ <DESCRIPTION>Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_FACTOR .12</USAGE>
+ <DESCRIPTION>Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSKIP</NAME>
+ <NAME type="alias">NSKIP_MIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSKIP 10</USAGE>
+ <DESCRIPTION>Number of initial iteration for which the mixing is skipped</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_SIMPLE_MIX</NAME>
+ <NAME type="alias">NSIMPLEMIX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSIMPLEMIX</USAGE>
+ <DESCRIPTION>Number of kerker damping iterations before starting other mixing procedures</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_GVEC_EXP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_GVEC_EXP 3.</USAGE>
+ <DESCRIPTION>Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_ALL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEW_PREC_EACH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEW_PREC_EACH 10</USAGE>
+ <DESCRIPTION>Number of SCF iterations after which a new Preconditioner is computed</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIRST_PREC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIRST_PREC 1</USAGE>
+ <DESCRIPTION>First SCF iteration at which a Preconditioner is employed</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONV_MOS_PERCENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONV_MOS_PERCENT 0.8</USAGE>
+ <DESCRIPTION>Minimal percent of MOS that have to converge within the Davidson loop before the SCF iteration is completed and a new Hamiltonian is computed</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPARSE_MOS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPARSE_MOS</USAGE>
+ <DESCRIPTION>Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OUTER_SCF</NAME>
+ <DESCRIPTION>parameters controlling the outer SCF loop</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OUTER_SCF ON</USAGE>
+ <DESCRIPTION>controls the activation of the outer SCF loop</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DDAPC_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the DDAPC, requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>S2_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the S2, requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BECKE_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the Becke weight population,requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SCP</NAME>
+ <DESCRIPTION>Enforce outer loop optimization for SCP, requires the corresponding metod (-DFT or -NDDO)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do nothing in the outer loop, useful for resetting the inner loop,</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DDAPC_CONSTRAINT</USAGE>
+ <DESCRIPTION>Specifies which kind of outer SCF should be employed</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Takes steps in the direction of the gradient, multiplied by step_size</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Uses a Direct Inversion in the Iterative Subspace method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do nothing, useful only with the none type</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BISECT</NAME>
+ <DESCRIPTION>Bisection on the gradient, useful for difficult one dimensional cases</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER SD</USAGE>
+ <DESCRIPTION>Method used to bring the outer loop to a stationary point</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BISECT_TRUST_COUNT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BISECT_TRUST_COUNT 5</USAGE>
+ <DESCRIPTION>Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.0E-6</USAGE>
+ <DESCRIPTION>The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIIS_BUFFER_LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIIS_BUFFER_LENGTH 5</USAGE>
+ <DESCRIPTION>Maximum number of DIIS vectors used</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTRAPOLATION_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTRAPOLATION_ORDER 5</USAGE>
+ <DESCRIPTION>Number of past states used in the extrapolation of the variables during e.g. MD</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 20</USAGE>
+ <DESCRIPTION>The maximum number of outer loops</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE -1.0</USAGE>
+ <DESCRIPTION>The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SMEAR</NAME>
+ <DESCRIPTION>Define the smearing of the MO occupation numbers</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&SMEAR ON</USAGE>
+ <DESCRIPTION>Controls the activation of smearing</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FERMI_DIRAC</NAME>
+ <DESCRIPTION>Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ENERGY_WINDOW</NAME>
+ <DESCRIPTION>Energy window defined by the keyword WINDOW_SIZE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION>Use a fixed list of occupations</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD Fermi_Dirac</USAGE>
+ <DESCRIPTION>Smearing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>ENERGY_WINDOW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0</USAGE>
+ <DESCRIPTION>A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ELECTRONIC_TEMPERATURE</NAME>
+ <NAME type="alias">ELEC_TEMP</NAME>
+ <NAME type="alias">TELEC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELECTRONIC_TEMPERATURE [K] 300</USAGE>
+ <DESCRIPTION>Electronic temperature in the case of Fermi-Dirac smearing</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FERMI_DIRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FERMI_DIRAC 1.0E-6</USAGE>
+ <DESCRIPTION>Accuracy checks on occupation numbers use this as a tolerance</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WINDOW_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WINDOW_SIZE [eV] 0.3</USAGE>
+ <DESCRIPTION>Size of the energy window centred at the Fermi level</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIXED_MAGNETIC_MOMENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIXED_MAGNETIC_MOMENT 1.5</USAGE>
+ <DESCRIPTION>Imposed difference between the numbers of electrons of spin up and spin down: m = n(up) - n(down). A negative value (default) allows for a change of the magnetic moment. -1 specifically keeps an integer number of spin up and spin down electrons.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MIXING</NAME>
+ <DESCRIPTION>Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MIXING ON</USAGE>
+ <DESCRIPTION>Controls the activation of the mixing procedure</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No mixing is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_P_MIXING</NAME>
+ <DESCRIPTION>Direct mixing of new and old density matrices</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>KERKER_MIXING</NAME>
+ <DESCRIPTION>Mixing of the potential in reciprocal space using the Kerker damping</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PULAY_MIXING</NAME>
+ <DESCRIPTION>Pulay mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING</NAME>
+ <DESCRIPTION>Broyden mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING_NEW</NAME>
+ <DESCRIPTION>Broyden mixing second version</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTISECANT_MIXING</NAME>
+ <DESCRIPTION>Multisecant scheme for mixing</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD KERKER_MIXING</USAGE>
+ <DESCRIPTION>Mixing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_P_MIXING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be included</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.5</USAGE>
+ <DESCRIPTION>Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be added to the Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_BETA 0.2</USAGE>
+ <DESCRIPTION>Fraction of residual contribution to be added to Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMIXING 1</USAGE>
+ <DESCRIPTION>Minimal number of density mixing (should be greater than 0),before starting DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBUFFER</NAME>
+ <NAME type="alias">NPULAY</NAME>
+ <NAME type="alias">NBROYDEN</NAME>
+ <NAME type="alias">NMULTISECANT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBUFFER 2</USAGE>
+ <DESCRIPTION>Number of previous steps stored for the actual mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_W0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_W0 0.03</USAGE>
+ <DESCRIPTION> w0 parameter used in Broyden mixing</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WREF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WREF 0.2</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WMAX 10.0</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGULARIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGULARIZATION 0.000001</USAGE>
+ <DESCRIPTION>Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEP .2</USAGE>
+ <DESCRIPTION>Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_FACTOR .12</USAGE>
+ <DESCRIPTION>Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSKIP</NAME>
+ <NAME type="alias">NSKIP_MIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSKIP 10</USAGE>
+ <DESCRIPTION>Number of initial iteration for which the mixing is skipped</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_SIMPLE_MIX</NAME>
+ <NAME type="alias">NSIMPLEMIX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSIMPLEMIX</USAGE>
+ <DESCRIPTION>Number of kerker damping iterations before starting other mixing procedures</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_GVEC_EXP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_GVEC_EXP 3.</USAGE>
+ <DESCRIPTION>Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>printing of information during the scf</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of the MO restart file during scf.By default keeps a short history of three restarts.See also RESTART_HISTORY</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART_HISTORY</NAME>
+ <DESCRIPTION>Dumps unique MO restart files during the run keeping all of them.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ITERATION_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic iteration information during the scf.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIME_CUMUL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated switches the printing of timings to cumulative (over the scf).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the SCF</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO_ORTHONORMALITY</NAME>
+ <DESCRIPTION>Controls the printing relative to the orthonormality of MOs (CT S C).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO_MAGNITUDE</NAME>
+ <DESCRIPTION>Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DETAILED_ENERGY</NAME>
+ <DESCRIPTION>Controls the printing of detailed energy information.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIIS_INFO</NAME>
+ <DESCRIPTION>Controls the printing of diis information.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_DENSITIES</NAME>
+ <DESCRIPTION>Controls the printing of total densities.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LANCZOS</NAME>
+ <DESCRIPTION>Controls the printing of information on Lanczos refinement iterations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAG_SUB_SCF</NAME>
+ <DESCRIPTION>Controls the printing of information on subspace diagonalization internal loop.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION>Controls the printing of information on Davidson iterations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LS_SCF</NAME>
+ <DESCRIPTION>Specifies the parameters of the linear scaling SCF routines</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2012</NAME>
+ <NUMBER>111</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LS_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LS_DIIS</USAGE>
+ <DESCRIPTION>Perform DIIS within linear scaling SCF</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INI_DIIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INI_DIIS 2</USAGE>
+ <DESCRIPTION>Iteration cycle to start DIIS Kohn-Sham matrix update</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DIIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DIIS 4</USAGE>
+ <DESCRIPTION>Size of LS_DIIS buffer</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMIXING 2</USAGE>
+ <DESCRIPTION>Minimal number of density mixing before start DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DIIS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DIIS 1.e-1</USAGE>
+ <DESCRIPTION>Threshold on the convergence to start using DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 200</USAGE>
+ <DESCRIPTION>Maximum number of SCF iteration to be performed for one optimization</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy for the scf convergence. Change of the total energy per electron</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXING_FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXING_FRACTION 0.4</USAGE>
+ <DESCRIPTION>Mixing density matrices uses the specified fraction in the SCF procedure.</DESCRIPTION>
+ <DEFAULT_VALUE>4.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.0E-7</USAGE>
+ <DESCRIPTION>Threshold used for filtering matrix operations.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LANCZOS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LANCZOS 1.0E-7</USAGE>
+ <DESCRIPTION>Threshold used for lanczos estimates.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_LANCZOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER_LANCZOS</USAGE>
+ <DESCRIPTION>Maximum number of lanczos iterations.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MU</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MU 0.0</USAGE>
+ <DESCRIPTION>Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIXED_MU</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIXED_MU .TRUE.</USAGE>
+ <DESCRIPTION>Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTRAPOLATION_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTRAPOLATION_ORDER 3</USAGE>
+ <DESCRIPTION>Number of previous matrices used for the ASPC extrapolation of the initial guess. 0 implies that an atomic guess is used at each step. low (1-2) will result in a drift of the constant of motion during MD. high (>5) might be somewhat unstable, leading to more SCF iterations.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No preconditioner</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Using atomic blocks</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>Using molecular sub-blocks. Recommended if molecules are defined and not too large.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_PRECONDITIONER MOLECULAR</USAGE>
+ <DESCRIPTION>Preconditions S with some appropriate form.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PURIFICATION_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SIGN_MATRIX</NAME>
+ <DESCRIPTION>Newton-Schulz sign matrix iteration.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRS4</NAME>
+ <DESCRIPTION>Trace resetting 4th order scheme</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TC2</NAME>
+ <DESCRIPTION>Trace conserving 2nd order scheme</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PURIFICATION_METHOD TRS4</USAGE>
+ <DESCRIPTION>Scheme used to purify the Kohn-Sham matrix into the density matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>SIGN_MATRIX</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2012</NAME>
+ <NUMBER>111</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Niklasson2003</NAME>
+ <NUMBER>112</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DYNAMIC_THRESHOLD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DYNAMIC_THRESHOLD .TRUE.</USAGE>
+ <DESCRIPTION>Should the threshold for the purification be chosen dynamically</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NON_MONOTONIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NON_MONOTONIC .TRUE.</USAGE>
+ <DESCRIPTION>Should the purification be performed non-monotonically. Relevant for TC2 only.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MATRIX_CLUSTER_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Using atomic blocks</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>Using molecular blocks.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MATRIX_CLUSTER_TYPE MOLECULAR</USAGE>
+ <DESCRIPTION>Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used.Furthermore, since screening is on matrix blocks, slightly more accurate results can be expected with molecular.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SINGLE_PRECISION_MATRICES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SINGLE_PRECISION_MATRICES</USAGE>
+ <DESCRIPTION>Matrices used within the LS code can be either double or single precision.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_WRITE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_READ</USAGE>
+ <DESCRIPTION>Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). Files might be rather large.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_READ</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_READ</USAGE>
+ <DESCRIPTION>Read the density matrix before the (first) SCF.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_INVERSION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SIGN_SQRT</NAME>
+ <DESCRIPTION>Using the inverse sqrt as obtained from sign function iterations.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HOTELLING</NAME>
+ <DESCRIPTION>Using the Hotellign iteration.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_PRECONDITIONER MOLECULAR</USAGE>
+ <DESCRIPTION>Method used to compute the inverse of S.</DESCRIPTION>
+ <DEFAULT_VALUE>SIGN_SQRT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGN_SQRT_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGN_SQRT_ORDER 5</USAGE>
+ <DESCRIPTION>Order of the sqrt iteration, should be 2..5, 3 or 5 recommended</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPORT_ALL_SPARSITIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPORT_ALL_SPARSITIES</USAGE>
+ <DESCRIPTION>Run the sparsity report at the end of the SCF</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERFORM_MU_SCAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERFORM_MU_SCAN</USAGE>
+ <DESCRIPTION>Do a scan of the chemical potential after the SCF</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CURVY_STEPS</NAME>
+ <DESCRIPTION>Specifies the parameters of the linear scaling SCF routines</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Shao2003</NAME>
+ <NUMBER>113</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINE_SEARCH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>3POINT</NAME>
+ <DESCRIPTION>Performs a three point line search</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3POINT_2D</NAME>
+ <DESCRIPTION>Only for spin unrestricted calcualtions. Separate step sizes for alpha and beta spin using a fit to a 2D parabolic function</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINE Search 3POINT</USAGE>
+ <DESCRIPTION>Line serch type used in the curvy_setp optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>3POINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_BCH_HISTORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_BCH_HISTORY 5</USAGE>
+ <DESCRIPTION>Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH evaluation during line search but can be memory intense.</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_HESSIAN_SHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_HESSIAN_SHIFT 0.0</USAGE>
+ <DESCRIPTION>Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small band gap systems (0.5-1.0 recommended).</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILTER_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILTER_FACTOR 10.0</USAGE>
+ <DESCRIPTION>Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is EPS_FILTER*FILTER_FACTOR.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILTER_FACTOR_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILTER_FACTOR_SCALE 0.5</USAGE>
+ <DESCRIPTION>Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILTER_FACTOR 1.0</USAGE>
+ <DESCRIPTION>Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER: EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CHEBYSHEV</NAME>
+ <DESCRIPTION>Specifies the parameters needed for the chebyshev expansion based properties.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_CHEBYSHEV</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_CHEBYSHEV 2000</USAGE>
+ <DESCRIPTION>Order of the polynomial expansion.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DOS</NAME>
+ <DESCRIPTION>Controls the printing of the Density of States (DOS).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_GRIDPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_GRIDPOINTS 10000</USAGE>
+ <DESCRIPTION>Number of points in the computed DOS</DESCRIPTION>
+ <DEFAULT_VALUE>2000</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_SPECIFIC_E_DENSITY_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of cube files with the electronic density (states) contributing to the density of states within the specific energy range (MIN_ENERGY ≤ E ≤ MAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_ENERGY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_ENERGY -1.01 -0.62 0.10 ..</USAGE>
+ <DESCRIPTION>Lower bounds of the energy ranges of interest.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ENERGY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ENERGY -0.81 -0.43 0.22 ..</USAGE>
+ <DESCRIPTION>Upper bounds of the energy ranges of interest.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ALMO_SCF</NAME>
+ <DESCRIPTION>Settings for a class of efficient linear scaling methods based on absolutely localized orbitals (ALMOs). ALMO methods are currently restricted to closed-shell molecular systems.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Khaliullin2013</NAME>
+ <NUMBER>133</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.e-6</USAGE>
+ <DESCRIPTION>Threshold for the matrix sparsity filter</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALMO_SCF_GUESS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MOLECULAR</NAME>
+ <DESCRIPTION>SCF calculations on single molecules controled by the regular SCF keywords outside ALMO options. This kind of calculation is expensive and only recommended if ALMO SCF does not converge from the ATOMIC guess.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Superpoisiton of atomic densities.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALMO_SCF_GUESS MOLECULAR</USAGE>
+ <DESCRIPTION>The method to generate initial ALMOs.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALMO_ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DIAG</NAME>
+ <DESCRIPTION>DIIS-accelerated diagonalization controlled by ALMO_OPTIMIZER_DIIS. Recommended for large systems containing small fragments.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PCG</NAME>
+ <DESCRIPTION>Energy minimization with a PCG algorithm controlled by ALMO_OPTIMIZER_PCG.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALMO_ALGORITHM DIAG</USAGE>
+ <DESCRIPTION>Specifies the algorithm to update block-diagonal ALMOs during the SCF procedure.</DESCRIPTION>
+ <DEFAULT_VALUE>DIAG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELOCALIZE_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Neglect electron delocalization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XALMO_1DIAG</NAME>
+ <DESCRIPTION>Correction based on one diagonalization of the spatially projected Hamiltonian (XALMO)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XALMO_X</NAME>
+ <DESCRIPTION>Single excitation correction (no Hamiltonian re-build) with spatial restrictions (XALMO)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XALMO_SCF</NAME>
+ <DESCRIPTION>Self-consistent treatment of delocalization with spatial restrictions (XALMO)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_X</NAME>
+ <DESCRIPTION>Single excitation correction (no Hamiltonian re-build) without spatial restrictions</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SCF</NAME>
+ <DESCRIPTION>Self-consistent treatment of delocalization without spatial restrictions</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_X_THEN_SCF</NAME>
+ <DESCRIPTION>Single excitation correction followed by full SCF procedure, both without spatial restrictions</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELOCALIZE_METHOD XALMO_X</USAGE>
+ <DESCRIPTION>Methods to reintroduce electron delocalization, which is excluded with the block-diagonal ALMO reference. Electron delocalization can be computed using either fully delocalized MOs or spatially restricted ALMOs (called extended ALMOs or XALMOs). All methods below use a PCG optimizer controlled by XALMO_OPTIMIZER_PCG. The only exception is the non-iterative XALMO_1DIAG.</DESCRIPTION>
+ <DEFAULT_VALUE>XALMO_X</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XALMO_R_CUTOFF_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XALMO_R_CUTOFF_FACTOR 1.6</USAGE>
+ <DESCRIPTION>Controls the localization radius of XALMOs: R_cutoff = XALMO_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ALMO_OPTIMIZER_DIIS</NAME>
+ <DESCRIPTION>Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ERROR 1.E-6</USAGE>
+ <DESCRIPTION>Target value of the MAX norm of the error</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_DIIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 5</USAGE>
+ <DESCRIPTION>Number of error vectors to be used in the DIIS optimization procedure</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ALMO_OPTIMIZER_PCG</NAME>
+ <DESCRIPTION>Controls the PCG optimization of block-diagonal ALMOs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ERROR 1.E-6</USAGE>
+ <DESCRIPTION>Target value of the MAX norm of the error</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIN_SEARCH_EPS_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIN_SEARCH_EPS_ERROR 1.E-2</USAGE>
+ <DESCRIPTION>Target value of the gradient norm during the linear search</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIN_SEARCH_STEP_SIZE_GUESS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIN_SEARCH_STEP_SIZE_GUESS 0.1</USAGE>
+ <DESCRIPTION>The size of the first step in the linear search</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_OUTER_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 10</USAGE>
+ <DESCRIPTION>Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>Default preconditioner</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not use preconditioner</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER NONE</USAGE>
+ <DESCRIPTION>Select a preconditioner for the conjugate gradient optimization</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONJUGATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Steepest descent</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLAK_RIBIERE</NAME>
+ <DESCRIPTION>Polak and Ribiere</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FLETCHER_REEVES</NAME>
+ <DESCRIPTION>Fletcher and Reeves</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HESTENES_STIEFEL</NAME>
+ <DESCRIPTION>Hestenes and Stiefel</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FLETCHER</NAME>
+ <DESCRIPTION>Fletcher (Conjugate descent)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIU_STOREY</NAME>
+ <DESCRIPTION>Liu and Storey</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DAI_YUAN</NAME>
+ <DESCRIPTION>Dai and Yuan</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HAGER_ZHANG</NAME>
+ <DESCRIPTION>Hager and Zhang</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONJUGATOR POLAK_RIBIERE</USAGE>
+ <DESCRIPTION>Various methods to compute step directions in the PCG optimization</DESCRIPTION>
+ <DEFAULT_VALUE>HAGER_ZHANG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XALMO_OPTIMIZER_PCG</NAME>
+ <DESCRIPTION>Controls the PCG optimization of extended ALMOs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ERROR 1.E-6</USAGE>
+ <DESCRIPTION>Target value of the MAX norm of the error</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIN_SEARCH_EPS_ERROR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIN_SEARCH_EPS_ERROR 1.E-2</USAGE>
+ <DESCRIPTION>Target value of the gradient norm during the linear search</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIN_SEARCH_STEP_SIZE_GUESS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIN_SEARCH_STEP_SIZE_GUESS 0.1</USAGE>
+ <DESCRIPTION>The size of the first step in the linear search</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_OUTER_LOOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 10</USAGE>
+ <DESCRIPTION>Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>Default preconditioner</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not use preconditioner</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER NONE</USAGE>
+ <DESCRIPTION>Select a preconditioner for the conjugate gradient optimization</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONJUGATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Steepest descent</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLAK_RIBIERE</NAME>
+ <DESCRIPTION>Polak and Ribiere</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FLETCHER_REEVES</NAME>
+ <DESCRIPTION>Fletcher and Reeves</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HESTENES_STIEFEL</NAME>
+ <DESCRIPTION>Hestenes and Stiefel</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FLETCHER</NAME>
+ <DESCRIPTION>Fletcher (Conjugate descent)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIU_STOREY</NAME>
+ <DESCRIPTION>Liu and Storey</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DAI_YUAN</NAME>
+ <DESCRIPTION>Dai and Yuan</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HAGER_ZHANG</NAME>
+ <DESCRIPTION>Hager and Zhang</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONJUGATOR POLAK_RIBIERE</USAGE>
+ <DESCRIPTION>Various methods to compute step directions in the PCG optimization</DESCRIPTION>
+ <DEFAULT_VALUE>HAGER_ZHANG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KG_METHOD</NAME>
+ <DESCRIPTION>Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Iannuzzi2006</NAME>
+ <NUMBER>48</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Brelaz1979</NAME>
+ <NUMBER>2</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLORING_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DSATUR</NAME>
+ <DESCRIPTION>Maximum degree of saturation, relatively accurate</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GREEDY</NAME>
+ <DESCRIPTION>Greedy, fast coloring, less accurate</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLORING_METHOD GREEDY</USAGE>
+ <DESCRIPTION>Which algorithm to use for coloring.</DESCRIPTION>
+ <DEFAULT_VALUE>DSATUR</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TNADD_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>EMBEDDING</NAME>
+ <DESCRIPTION>Use full embedding potential (see Iannuzzi et al)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Use sum of atomic model potentials</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TNADD_METHOD ATOMIC</USAGE>
+ <DESCRIPTION>Algorithm to use for the calculation of the nonadditive kinetic energy.</DESCRIPTION>
+ <DEFAULT_VALUE>EMBEDDING</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print section</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Controls the printing of the neighbor lists.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_ORB_FULL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the full orbital orbital neighbor lists.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_ORB_MOLECULAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital orbital neighbor lists for molecular subsets.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAC_KIN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital atomic potential neighbor list.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>AUXILIARY_DENSITY_MATRIX_METHOD</NAME>
+ <DESCRIPTION>Parameters needed for the ADMM method.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2010</NAME>
+ <NUMBER>103</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADMM_PURIFICATION_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not apply any purification</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CAUCHY</NAME>
+ <DESCRIPTION>Perform purification via general Cauchy representation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CAUCHY_SUBSPACE</NAME>
+ <DESCRIPTION>Perform purification via Cauchy representation in occupied subspace</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MO_DIAG</NAME>
+ <DESCRIPTION>Calculate MO derivatives via Cauchy representation by diagonalization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MO_NO_DIAG</NAME>
+ <DESCRIPTION>Calculate MO derivatives via Cauchy representation by inversion</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MCWEENY</NAME>
+ <DESCRIPTION>Perform original McWeeny purification via matrix multiplications</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE_DM</NAME>
+ <DESCRIPTION>Do not apply any purification, works directly with density matrix</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.</DESCRIPTION>
+ <DEFAULT_VALUE>MO_DIAG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BASIS_PROJECTION</NAME>
+ <DESCRIPTION>Construct auxiliary density matrix from auxiliary basis.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCKED_PROJECTION_PURIFY_FULL</NAME>
+ <DESCRIPTION>Construct auxiliary density from a blocked Fock matrix, but use the original matrix for purification.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCKED_PROJECTION</NAME>
+ <DESCRIPTION>Construct auxiliary density from a blocked Fock matrix.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARGE_CONSTRAINED_PROJECTION</NAME>
+ <DESCRIPTION>Construct auxiliary density from auxiliary basis enforcing charge constrain.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_PROJECTION</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCH_SCALING_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MERLOT</NAME>
+ <DESCRIPTION>Exchange scaling according to Merlot (2014)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Scaling of the exchange correction calculated by the auxiliary density matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCH_CORRECTION_FUNC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>Use PBEX functional for exchange correction, also for truncated and short Coulomb interaction.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBEX</NAME>
+ <DESCRIPTION>Use PBEX functional for exchange correction but always normal form.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No correction: X(D)-x(d)-> 0.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTX</NAME>
+ <DESCRIPTION>Use OPTX functional for exchange correction.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BECKE88X</NAME>
+ <DESCRIPTION>Use Becke88X functional for exchange correction.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Exchange functional which is used for the ADMM correction.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">BLOCK_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER</USAGE>
+ <DESCRIPTION>Define accuracy of DBCSR operations</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>QS</NAME>
+ <DESCRIPTION>parameters needed to set up the Quickstep framework</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DEFAULT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DEFAULT real</USAGE>
+ <DESCRIPTION>Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CORE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CORE_CHARGE real</USAGE>
+ <DESCRIPTION>Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GVG_RSPACE</NAME>
+ <NAME type="alias">EPS_GVG</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GVG_RSPACE real</USAGE>
+ <DESCRIPTION>Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_PGF_ORB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_PGF_ORB real</USAGE>
+ <DESCRIPTION>Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_KG_ORB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_KG_ORB 1.0E-8</USAGE>
+ <DESCRIPTION>Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_PPL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_PPL real</USAGE>
+ <DESCRIPTION>Adjusts the precision for the local part of the pseudo potential.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_PPNL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_PPNL real</USAGE>
+ <DESCRIPTION>Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CPC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CPC real</USAGE>
+ <DESCRIPTION>Sets precision of the GAPW projection. Overrides EPS_DEFAULT value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_RHO real</USAGE>
+ <DESCRIPTION>Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_RHO_RSPACE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_RHO_RSPACE real</USAGE>
+ <DESCRIPTION>Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_RHO_GSPACE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_RHO_GSPACE real</USAGE>
+ <DESCRIPTION>Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER_MATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER_MATRIX 1.0E-6</USAGE>
+ <DESCRIPTION>Sets the threshold for filtering matrix elements.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSFIT</NAME>
+ <NAME type="alias">EPS_FIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSFIT real</USAGE>
+ <DESCRIPTION>GAPW: precision to give the extention of a hard gaussian</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSISO</NAME>
+ <NAME type="alias">EPS_ISO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSISO real</USAGE>
+ <DESCRIPTION>GAPW: precision to determine an isolated projector</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSSVD</NAME>
+ <NAME type="alias">EPS_SVD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SVD real</USAGE>
+ <DESCRIPTION>GAPW: tolerance used in the singular value decomposition of the projector matrix</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSRHO0</NAME>
+ <NAME type="alias">EPSVRHO0</NAME>
+ <NAME type="alias">EPS_VRHO0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSRHO0 real</USAGE>
+ <DESCRIPTION>GAPW : precision to determine the range of V(rho0-rho0soft)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA0_HARD</NAME>
+ <NAME type="alias">ALPHA0_H</NAME>
+ <NAME type="alias">ALPHA0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA0_HARD real</USAGE>
+ <DESCRIPTION>GAPW: Exponent for hard compensation charge</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_PAW</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORCE_PAW</USAGE>
+ <DESCRIPTION>Use the GAPW scheme also for atoms with soft basis sets, i.e. the local densities are computed even if hard and soft should be equal. If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. the corresponding density contribution goes on the global grid and is expanded in PW. This option nullifies the effect of the GPW_TYPE in the atomic KIND</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_RAD_LOCAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_RAD_LOCAL real</USAGE>
+ <DESCRIPTION>GAPW : maximum radius of gaussian functions included in the generation of projectors</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP</USAGE>
+ <DESCRIPTION>Introduce additional self-consistent polarization through additional response basis functions (read in through AUX_BASIS.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LS_SCF</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LS_SCF</USAGE>
+ <DESCRIPTION>Perform a linear scaling SCF</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALMO_SCF</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALMO_SCF</USAGE>
+ <DESCRIPTION>Perform ALMO SCF</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSPORT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRANSPORT</USAGE>
+ <DESCRIPTION>Perform transport calculations (coupling CP2K and OMEN)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KG_METHOD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KG_METHOD</USAGE>
+ <DESCRIPTION>Use a Kim-Gordon-like scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>Iannuzzi2006</NAME>
+ <NUMBER>48</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Brelaz1979</NAME>
+ <NUMBER>2</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAP_CONSISTENT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAP_CONSISTENT FALSE</USAGE>
+ <DESCRIPTION>Compute the exact derivative (Hks) of the energy with respect to the density matrix. This is slightly more expensive than using an approximate computation, but consistent mapping can improve the stability of the SCF procedure, especially for a tight EPS_SCF and a less tight EPS_DEFAULT.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHECK_BCSR_CODE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHECK_BCSR_CODE TRUE</USAGE>
+ <DESCRIPTION>Check the BCSR code on actual data, once per QS run.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BCSR_CODE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BCSR_CODE 0</USAGE>
+ <DESCRIPTION>Selects BCSR pathway.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEBUG_LRI_INTEGRALS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEBUG_LRI_INTEGRALS TRUE</USAGE>
+ <DESCRIPTION>Debug the integrals needed for LRIGPW.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LMAXN1</NAME>
+ <NAME type="alias">LMAXRHO1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LMAXN1 integer</USAGE>
+ <DESCRIPTION>GAPW : max L number for expansion of the atomic densities in spherical gaussians</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LMAXN0</NAME>
+ <NAME type="alias">LMAXRHO0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LMAXN0 integer</USAGE>
+ <DESCRIPTION>GAPW : max L number for the expansion compensation densities in spherical gaussians</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LADDN0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LADDN0 integer</USAGE>
+ <DESCRIPTION>GAPW : integer added to the max L of the basis set, used to determine the maximum value of L for the compensation charge density.</DESCRIPTION>
+ <DEFAULT_VALUE>99</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GC_SIMPLE</NAME>
+ <DESCRIPTION>Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_TRANSFORMED</NAME>
+ <DESCRIPTION>Transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_LOG</NAME>
+ <DESCRIPTION>Logarithmic transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE GC_SIMPLE</USAGE>
+ <DESCRIPTION>GAPW: algorithm to construct the atomic radial grids</DESCRIPTION>
+ <DEFAULT_VALUE>GC_LOG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPHERICAL</NAME>
+ <DESCRIPTION>- not tested</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NS-FULLSPACE</NAME>
+ <DESCRIPTION>tested</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NS-HALFSPACE</NAME>
+ <DESCRIPTION>- not tested</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID NS-FULLSPACE</USAGE>
+ <DESCRIPTION>What kind of PW_GRID should be employed</DESCRIPTION>
+ <DEFAULT_VALUE>NS-FULLSPACE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID_LAYOUT 4 16</USAGE>
+ <DESCRIPTION>Force a particular real-space layout for the plane waves grids. Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. The default (/-1,-1/) causes CP2K to select a good value, i.e. plane distributed for large grids, more general distribution for small grids.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_GRID_BLOCKED</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FREE</NAME>
+ <DESCRIPTION>CP2K will select an appropriate value</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUE</NAME>
+ <DESCRIPTION>blocked</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FALSE</NAME>
+ <DESCRIPTION>not blocked</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_GRID_BLOCKED FREE</USAGE>
+ <DESCRIPTION>Can be used to set the distribution in g-space for the pw grids and their FFT.</DESCRIPTION>
+ <DEFAULT_VALUE>FREE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTRAPOLATION</NAME>
+ <NAME type="alias">INTERPOLATION</NAME>
+ <NAME type="alias">WF_INTERPOLATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>USE_GUESS</NAME>
+ <DESCRIPTION>Use the method specified with SCF_GUESS, i.e. no extrapolation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USE_PREV_P</NAME>
+ <DESCRIPTION>Use the previous density matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USE_PREV_RHO_R</NAME>
+ <DESCRIPTION>Use the previous density in real space</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LINEAR_WF</NAME>
+ <DESCRIPTION>Linear extrapolation of the wavefunction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LINEAR_P</NAME>
+ <DESCRIPTION>Linear extrapolation of the density matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LINEAR_PS</NAME>
+ <DESCRIPTION>Linear extrapolation of the density matrix times the overlap matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USE_PREV_WF</NAME>
+ <DESCRIPTION>Use the previous wavefunction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PS</NAME>
+ <DESCRIPTION>Higher order extrapolation of the density matrix times the overlap matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FROZEN</NAME>
+ <DESCRIPTION>Frozen ...</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ASPC</NAME>
+ <DESCRIPTION>Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTRAPOLATION PS</USAGE>
+ <DESCRIPTION>Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.</DESCRIPTION>
+ <DEFAULT_VALUE>ASPC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Kolafa2004</NAME>
+ <NUMBER>96</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTRAPOLATION_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTRAPOLATION_ORDER {integer}</USAGE>
+ <DESCRIPTION>Order for the PS or ASPC extrapolation (typically 2-4). Higher order might bring more accuracy, but comes, for large systems, also at some cost. In some cases, a high order extrapolation is not stable, and the order needs to be reduced.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GAPW</NAME>
+ <DESCRIPTION>Gaussian and augmented plane waves method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAPW_XC</NAME>
+ <DESCRIPTION>Gaussian and augmented plane waves method only for XC</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GPW</NAME>
+ <DESCRIPTION>Gaussian and plane waves method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LRIGPW</NAME>
+ <DESCRIPTION>Local resolution of identity projector augmented wave method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MNDO</NAME>
+ <DESCRIPTION>MNDO semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MNDOD</NAME>
+ <DESCRIPTION>MNDO-d semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AM1</NAME>
+ <DESCRIPTION>AM1 semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PM3</NAME>
+ <DESCRIPTION>PM3 semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PM6</NAME>
+ <DESCRIPTION>PM6 semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDG</NAME>
+ <DESCRIPTION>PDG semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RM1</NAME>
+ <DESCRIPTION>RM1 semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PNNL</NAME>
+ <DESCRIPTION>PNNL semiempirical</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTB</NAME>
+ <DESCRIPTION>DFTB Density Functional based Tight-Binding</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFGPW</NAME>
+ <DESCRIPTION>OFGPW Orbital-free GPW method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SCPTB</NAME>
+ <DESCRIPTION>SCPTB Self-Consistent-Polarization Tight-Binding</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD GAPW</USAGE>
+ <DESCRIPTION>Specifies the electronic structure method that should be employed</DESCRIPTION>
+ <DEFAULT_VALUE>GPW</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Lippert1997</NAME>
+ <NUMBER>43</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Lippert1999</NAME>
+ <NUMBER>44</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Krack2000</NAME>
+ <NUMBER>46</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2006</NAME>
+ <NUMBER>86</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DEWAR1977</NAME>
+ <NUMBER>25</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DEWAR1985</NAME>
+ <NUMBER>24</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Rocha2006</NAME>
+ <NUMBER>23</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>STEWART1989</NAME>
+ <NUMBER>22</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>THIEL1992</NAME>
+ <NUMBER>21</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Repasky2002</NAME>
+ <NUMBER>20</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Stewart2007</NAME>
+ <NUMBER>19</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Chang2008</NAME>
+ <NUMBER>91</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_PPL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION>Analytic integration of integrals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GRID</NAME>
+ <DESCRIPTION>Numerical integration on real space grid. Lumped together with core charge</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CORE_PPL ANALYTIC</USAGE>
+ <DESCRIPTION>Specifies the method used to calculate the local pseudopotential contribution.</DESCRIPTION>
+ <DEFAULT_VALUE>ANALYTIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DISTRIBUTION</NAME>
+ <DESCRIPTION>can be used used to tune the parallel distribution of the data</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COST_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BLOCK_COUNT</NAME>
+ <DESCRIPTION>the number of blocks</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCK_SURFACE</NAME>
+ <DESCRIPTION>the number of blocks weighted by the number elements per block</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCK_LMAX</NAME>
+ <DESCRIPTION>the number of blocks weighted by the sum of the lmax</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COST_MODEL BLOCK_COUNT</USAGE>
+ <DESCRIPTION>The cost model that needs to be minimized</DESCRIPTION>
+ <DEFAULT_VALUE>BLOCK_COUNT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">2D_MOLECULAR_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>2D_MOLECULAR_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Distribute the atoms so that atoms belonging to a given molecule are on the same CPU for the 2D distribution. This might give rise to a worse distribution but reduces memory needs of finding the optimal distribution.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SKIP_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SKIP_OPTIMIZATION TRUE</USAGE>
+ <DESCRIPTION>Do not optimize the distribution, go for something very simple. Might be useful if the optimization, which scales quadratically in system size, is too expensive.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIC_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIC_OPTIMIZATION TRUE</USAGE>
+ <DESCRIPTION>Creates a distribution based on a few heuristics using only minimal memory and CPU time.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIC_SPATIAL_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIC_SPATIAL_OPTIMIZATION TRUE</USAGE>
+ <DESCRIPTION>Creates a distribution with spatial info, using only minimal memory and CPU time.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRIC TRUE</USAGE>
+ <DESCRIPTION>Take the symmetry of the distribution_2d into account.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DFTB</NAME>
+ <DESCRIPTION>Parameters needed to set up the DFTB methods</DESCRIPTION>
+ <REFERENCE>
+ <NAME>POREZAG1995</NAME>
+ <NUMBER>58</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Seifert1996</NAME>
+ <NUMBER>57</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Elstner1998</NAME>
+ <NUMBER>56</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhechkov2005</NAME>
+ <NUMBER>55</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SELF_CONSISTENT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SELF_CONSISTENT</USAGE>
+ <DESCRIPTION>Use self-consistent method</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Elstner1998</NAME>
+ <NUMBER>56</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHOGONAL_BASIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHOGONAL_BASIS</USAGE>
+ <DESCRIPTION>Assume orthogonal basis set</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_EWALD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_EWALD</USAGE>
+ <DESCRIPTION>Use Ewald type method instead of direct sum for Coulomb interaction</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION</USAGE>
+ <DESCRIPTION>Use dispersion correction</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>Zhechkov2005</NAME>
+ <NUMBER>55</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIAGONAL_DFTB3</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIAGONAL_DFTB3</USAGE>
+ <DESCRIPTION>Use a diagonal version of the 3rd order energy correction (DFTB3)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HB_SR_GAMMA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HB_SR_GAMMA</USAGE>
+ <DESCRIPTION>Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ <REFERENCE>
+ <NAME>Hu2007</NAME>
+ <NUMBER>7</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DISP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DISP</USAGE>
+ <DESCRIPTION>Define accuracy of dispersion interaction</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PARAMETER</NAME>
+ <DESCRIPTION>Information on where to find DFTB parameters</DESCRIPTION>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SK_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SK_FILE a1 a2 filename</USAGE>
+ <DESCRIPTION>Define parameter file for atom pair</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAM_FILE_PATH</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAM_FILE_PATH pathname</USAGE>
+ <DESCRIPTION>Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME.</DESCRIPTION>
+ <DEFAULT_VALUE>./</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAM_FILE_NAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAM_FILE_NAME filename</USAGE>
+ <DESCRIPTION>Specify file that contains the names of Slater-Koster tables: A plain text file, each line has the format "ATOM1 ATOM2 filename.spl".</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>UFF</NAME>
+ <DESCRIPTION>Uses the UFF force field for a pair potential dispersion correction.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>D3</NAME>
+ <DESCRIPTION>Uses the Grimme D3 method (simplified) for a pair potential dispersion correction.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_TYPE (UFF|D3)</USAGE>
+ <DESCRIPTION>Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section.</DESCRIPTION>
+ <DEFAULT_VALUE>UFF</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UFF_FORCE_FIELD</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UFF_FORCE_FIELD filename</USAGE>
+ <DESCRIPTION>Name of file with UFF parameters that will be used for the dispersion correction. Needs to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation Fault.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_PARAMETER_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_PARAMETER_FILE filename</USAGE>
+ <DESCRIPTION>Specify file that contains the atomic dispersion parameters for the D3 method</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_RADIUS</USAGE>
+ <DESCRIPTION>Define radius of dispersion interaction</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATION_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATION_CUTOFF</USAGE>
+ <DESCRIPTION>Define cutoff for coordination number calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>Scaling parameters (s6,sr6,s8) for the D3 dispersion method,</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HB_SR_PARAM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HB_SR_PARAM {real}</USAGE>
+ <DESCRIPTION>Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SCPTB</NAME>
+ <DESCRIPTION>Parameters needed to set up the SCPTB methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_FILE_NAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_FILE_NAME filename</USAGE>
+ <DESCRIPTION>Specify file that contains the atomic parameters</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_PARAMETER_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_PARAMETER_FILE filename</USAGE>
+ <DESCRIPTION>Specify file that contains the atomic dispersion parameters</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION</USAGE>
+ <DESCRIPTION>Use dispersion correction</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_RADIUS</USAGE>
+ <DESCRIPTION>Define radius of dispersion interaction</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATION_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATION_CUTOFF</USAGE>
+ <DESCRIPTION>Define cutoff for coordination number calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>Scaling parameters (s6,sr6,s8) for the D3 dispersion method,</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00 1.00000000E+00 1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STO_NG</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STO_NG</USAGE>
+ <DESCRIPTION>Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PAIR_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PAIR_CUTOFF</USAGE>
+ <DESCRIPTION>Define cutoff for pair potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_EWALD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_EWALD</USAGE>
+ <DESCRIPTION>Use Ewald type method instead of direct sum for Coulomb interaction</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_SCC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_SCC</USAGE>
+ <DESCRIPTION>Use self consistent charge method. Can be used together with DO_SCP to get TB method</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_SCP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_SCP</USAGE>
+ <DESCRIPTION>Use SCP method. Can be used to switch off SCP to get a SCC-DFTB method</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SE</NAME>
+ <DESCRIPTION>Parameters needed to set up the Semi-empirical methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHOGONAL_BASIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHOGONAL_BASIS</USAGE>
+ <DESCRIPTION>Assume orthogonal basis set. This flag is overwritten by methods with fixed orthogonal/non-orthogonal basis set.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STO_NG</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STO_NG</USAGE>
+ <DESCRIPTION>Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANALYTICAL_GRADIENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GRADIENTS</USAGE>
+ <DESCRIPTION>Nuclear Gradients are computed analytically or numerically</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA {real}</USAGE>
+ <DESCRIPTION>Step size in finite difference force calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTEGRAL_SCREENING</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>KDSO</NAME>
+ <DESCRIPTION>Uses the standard NDDO Klopman-Dewar-Sabelli-Ohno equation for the screening of the Coulomb interactions.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>KDSO-D</NAME>
+ <DESCRIPTION>Uses a modified Klopman-Dewar-Sabelli-Ohno equation, dumping the screening parameter for the Coulomb interactions.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SLATER</NAME>
+ <DESCRIPTION>Uses an exponential Slater-type function for modelling the Coulomb interactions.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTEGRAL_SCREENING (KDSO|KDSO-D|SLATER)</USAGE>
+ <DESCRIPTION>Specifies the functional form for the</DESCRIPTION>
+ <DEFAULT_VALUE>KDSO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>The long-range part is not explicitly treaten. The interaction depends uniquely on the Cutoffs used for the calculation.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>Enables the usage of Multipoles Ewald summation schemes. The short-range part is tapered according the value of RC_COULOMB.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD_R3</NAME>
+ <DESCRIPTION>Enables the usage of Multipoles Ewald summation schemes together with a long-range treatment for the 1/R^3 term, deriving from the short-range component. This option is active only for K-DSO integral screening type.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD_GKS</NAME>
+ <DESCRIPTION>Use Ewald directly in Coulomb integral evaluation, works only with Slater screening</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (NONE|EWALD|EWALD_R3|EWALD_GKS)</USAGE>
+ <DESCRIPTION>Specifies the type of treatment for the electrostatic long-range part in semi-empirical calculations.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP</USAGE>
+ <DESCRIPTION>Perform a SCP-NDDO calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORCE_KDSO-D_EXCHANGE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>This keywords forces the usage of the KDSO-D integral screening for the Exchange integrals (default is to apply the screening only to the Coulomb integrals.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION</USAGE>
+ <DESCRIPTION>Use dispersion correction</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_PARAMETER_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_PARAMETER_FILE filename</USAGE>
+ <DESCRIPTION>Specify file that contains the atomic dispersion parameters</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISPERSION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISPERSION_RADIUS</USAGE>
+ <DESCRIPTION>Define radius of dispersion interaction</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATION_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATION_CUTOFF</USAGE>
+ <DESCRIPTION>Define cutoff for coordination number calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>Scaling parameters (s6,sr6,s8) for the D3 dispersion method,</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Setup parameters for the evaluation of the COULOMB term in SE calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default numerical value is used.</DESCRIPTION>
+ <DEFAULT_VALUE>1.20000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_TAPER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_TAPER {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. If not specified it assumes the same value specified for the CUTOFF.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_RANGE {real}</USAGE>
+ <DESCRIPTION>Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXCHANGE</NAME>
+ <DESCRIPTION>Setup parameters for the evaluation of the EXCHANGE and core Hamiltonian terms in SE calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. For non-periodic calculation the default value is exactly the full cell dimension, in order to evaluate all pair interactions. Instead, for periodic calculations the default is the minimum value between 1/4 of the cell dimension and the value specified in input (either explicitly defined or the default numerical value).</DESCRIPTION>
+ <DEFAULT_VALUE>1.20000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_TAPER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_TAPER {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. If not specified it assumes the same value specified for the CUTOFF.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_RANGE {real}</USAGE>
+ <DESCRIPTION>Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_TAPER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_TAPER {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for Tapering the screening term.</DESCRIPTION>
+ <DEFAULT_VALUE>1.20000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_RANGE {real}</USAGE>
+ <DESCRIPTION>Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2*RC_TAPER-20*RC_RANGE.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LR_CORRECTION</NAME>
+ <DESCRIPTION>Setup parameters for the evaluation of the long-range correction term in SE calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals.</DESCRIPTION>
+ <DEFAULT_VALUE>6.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_TAPER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_TAPER {real}</USAGE>
+ <DESCRIPTION>Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If not specified it assumes the same value specified for the CUTOFF.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RC_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RC_RANGE {real}</USAGE>
+ <DESCRIPTION>Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for the construction of neighbor lists.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERLET_SKIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERLET_SKIN {real}</USAGE>
+ <DESCRIPTION>Defines the Verlet Skin for the generation of the neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEIGHBOR_LISTS_FROM_SCRATCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>neighbor_lists_from_scratch logical</USAGE>
+ <DESCRIPTION>This keyword enables the building of the neighbouring list from scratch.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_CHECK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_CHECK</USAGE>
+ <DESCRIPTION>This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum value of the radius used to generate the splines.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-10</USAGE>
+ <DESCRIPTION>Storage threshold for compression is EPS_STORAGE</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] used to store precomputed (possibly compressed) two-electron two-center integrals</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPRESS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMPRESS <LOGICAL></USAGE>
+ <DESCRIPTION>Enables the compression of the integrals in memory.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in SE code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Activates the printing of the neighbor lists used for the periodic SE calculations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SUBCELL</NAME>
+ <DESCRIPTION>Activates the printing of the subcells used for thegeneration of neighbor lists for periodic SE.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EWALD_INFO</NAME>
+ <DESCRIPTION>Activates the printing of the information for Ewald multipole summation in periodic SE.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GA</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NCELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NCELLS 10</USAGE>
+ <DESCRIPTION>Defines the number of linked cells for the neighbor list. Default value is number of processors</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MULLIKEN_RESTRAINT</NAME>
+ <DESCRIPTION>Use mulliken charges in a restraint (check code for details)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DDAPC_RESTRAINT</NAME>
+ <DESCRIPTION>Use DDAPC charges in a restraint (check code for details)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE_RESTRAINT</NAME>
+ <DESCRIPTION>Use Becke weight population in a restraint/constraint</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>S2_RESTRAINT</NAME>
+ <DESCRIPTION>Use S2 in a re/constraint (OT only)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HARRIS</NAME>
+ <DESCRIPTION>This section specifies the flags for the calculation of the harris functional</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACTIVATE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACTIVATE TRUE</USAGE>
+ <DESCRIPTION>Activates the harris functional.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HARRIS_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HARRIS_ENERGY TRUE</USAGE>
+ <DESCRIPTION>Overrides the QS Energy.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPTIMIZE_LRI_BASIS</NAME>
+ <DESCRIPTION>This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY 5.0E-4</USAGE>
+ <DESCRIPTION>Target accuracy for the objective function (RHOEND)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FUN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FUN 200</USAGE>
+ <DESCRIPTION>Maximum number of function evaluations</DESCRIPTION>
+ <DEFAULT_VALUE>4000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE 1.0E-1</USAGE>
+ <DESCRIPTION>Initial step size for search algorithm (RHOBEG)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONDITION_WEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONDITION_WEIGHT 1.0E-4</USAGE>
+ <DESCRIPTION>This keyword allows to give different weight factors to the condition number (LOG(cond) is used).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_CONDITION_NUMBER</USAGE>
+ <DESCRIPTION>Determines whether condition number should be part of optimization or not</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEOMETRIC_SEQUENCE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEOMETRIC_SEQUENCE</USAGE>
+ <DESCRIPTION>Exponents are assumed to be a geometric squence. Only the minimal and maximal exponents of one set are optimized and the other exponents are obtained by geometric progression.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEGREES_OF_FREEDOM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION>Set all parameters in the basis to be variable.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COEFFICIENTS</NAME>
+ <DESCRIPTION>Set all coefficients in the basis set to be variable.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXPONENTS</NAME>
+ <DESCRIPTION>Set all exponents in the basis to be variable.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEGREES_OF_FREEDOM ALL</USAGE>
+ <DESCRIPTION>Specifies the degrees of freedom in the basis optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>EXPONENTS</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONSTRAIN_EXPONENTS</NAME>
+ <DESCRIPTION>specifies constraints for the exponents of the lri auxiliary basis sets in the optimization.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 0.3</USAGE>
+ <DESCRIPTION>Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-like constraint function</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FERMI_EXP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FERMI_EXP 2.63</USAGE>
+ <DESCRIPTION>Exponent in the fermi-like constraint function.</DESCRIPTION>
+ <DEFAULT_VALUE>2.63391000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TDDFPT</NAME>
+ <DESCRIPTION>parameters needed to set up the Time Dependent Density Functional PT</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Iannuzzi2005</NAME>
+ <NUMBER>49</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_KV</NAME>
+ <NAME type="alias">MAX_VECTORS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_KV someInteger>0</USAGE>
+ <DESCRIPTION> maximal number of Krylov space vectors</DESCRIPTION>
+ <DEFAULT_VALUE>60</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTARTS</NAME>
+ <NAME type="alias">N_RESTARTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTARTS someInteger>0</USAGE>
+ <DESCRIPTION> maximal number subspace search restarts</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEV</NAME>
+ <NAME type="alias">N_EV</NAME>
+ <NAME type="alias">EV</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEV someInteger>0</USAGE>
+ <DESCRIPTION> number of excitations to calculate</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NLUMO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NLUMO 10</USAGE>
+ <DESCRIPTION> number of additional unoccupied orbitals</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NREORTHO</NAME>
+ <NAME type="alias">N_REORTHO</NAME>
+ <NAME type="alias">REORTHO</NAME>
+ <NAME type="alias">REORTHOGONALITAZIONS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NREORTHO someInteger>0</USAGE>
+ <DESCRIPTION> number of reorthogonalization steps</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KERNEL</NAME>
+ <NAME type="alias">DO_KERNEL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KERNEL logical_value</USAGE>
+ <DESCRIPTION>compute the kernel (debug purpose only)</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LSD_SINGLETS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LSD_SINGLETS logical_value</USAGE>
+ <DESCRIPTION>compute singlets using lsd vxc kernel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INVERT_S</NAME>
+ <NAME type="alias">INVERT_OVERLAP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INVERT_S logical_value</USAGE>
+ <DESCRIPTION>use the inverse of the overlap matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <NAME type="alias">PRECOND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER logical_value</USAGE>
+ <DESCRIPTION>use the preconditioner (only for Davidson)</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RES_ETYPE</NAME>
+ <NAME type="alias">RESTRICTED_EXCITATIONS_TYPE</NAME>
+ <NAME type="alias">RES_E_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>S</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SINGLET</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SINGLETS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>T</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRIPLET</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRIPLETS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RES_ETYPE T</USAGE>
+ <DESCRIPTION>(singlets/triplets) for restricted calculation</DESCRIPTION>
+ <DEFAULT_VALUE>S</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIAG_METHOD</NAME>
+ <NAME type="alias">DIAGONALIZATION_METHOD</NAME>
+ <NAME type="alias">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LANCZOS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIAG_METHOD DAVIDSON</USAGE>
+ <DESCRIPTION>Diagonalization method used in tddfpt</DESCRIPTION>
+ <DEFAULT_VALUE>DAVIDSON</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OE_CORR</NAME>
+ <NAME type="alias">ORBITAL_EIGENVALUES_CORRECTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LB</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LB_ALPHA</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LB94</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GLLB</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GLB</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SAOP</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OE_CORR SAOP</USAGE>
+ <DESCRIPTION>Which type of orbital eigenvalue correction to use\n(to yield better HOMO-LUMO energies)</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONVERGENCE</NAME>
+ <NAME type="alias">CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONVERGENCE 1.0E-6</USAGE>
+ <DESCRIPTION>The convergence of the eigenvalues</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>XC</NAME>
+ <DESCRIPTION>parameters needed calculate the xc potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>density_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRADIENT_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the gradient of the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_SMOOTH_CUTOFF_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff {real}</USAGE>
+ <DESCRIPTION>Parameter for the smoothing procedure inxc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TAU_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>tau_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on tau used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_ROUTINE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NEW</NAME>
+ <DESCRIPTION>Use new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLD</NAME>
+ <DESCRIPTION>Use old code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TEST_LSD</NAME>
+ <DESCRIPTION>Use test local-spin-density approximation code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Use debug new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)</USAGE>
+ <DESCRIPTION>Select the code for xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NEW</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_GRID</NAME>
+ <DESCRIPTION>The xc parameters used when calculating the xc on the grid</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_SMOOTH_RHO</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_smooth_rho nn10</USAGE>
+ <DESCRIPTION>The density smoothing used for the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_DERIV</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COLLOCATE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_deriv NN10_SMOOTH</USAGE>
+ <DESCRIPTION>The method used to compute the derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_FINER_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_finer_grid</USAGE>
+ <DESCRIPTION>Uses a finer grid only to calculate the xc</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION>The xc functional to use</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>B3LYP</NAME>
+ <DESCRIPTION>B3LYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE0</NAME>
+ <DESCRIPTION>PBE0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLYP</NAME>
+ <DESCRIPTION>BLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BP</NAME>
+ <DESCRIPTION>BP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LDA</NAME>
+ <DESCRIPTION>Alias for PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>TPSS</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HCTH120</NAME>
+ <DESCRIPTION>HCTH120</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLYP</NAME>
+ <DESCRIPTION>OLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BEEFVDW</NAME>
+ <DESCRIPTION>BEEFVDW</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO_SHORTCUT</NAME>
+ <DESCRIPTION>NO_SHORTCUT</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&xc_functional BLYP</USAGE>
+ <DESCRIPTION>Shortcut for the most common functional combinations.</DESCRIPTION>
+ <DEFAULT_VALUE>NO_SHORTCUT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>NO_SHORTCUT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88</NAME>
+ <DESCRIPTION>Uses the Becke 88 exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the LYP correlation functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP</NAME>
+ <DESCRIPTION>Uses the LYP functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Uses the PADE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HCTH</NAME>
+ <DESCRIPTION>Uses the HCTH class of functionals</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>120</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>147</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>407</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_SET 407</USAGE>
+ <DESCRIPTION>Which version of the parameters should be used</DESCRIPTION>
+ <DEFAULT_VALUE>120</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTX</NAME>
+ <DESCRIPTION>Uses the OPTX functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LIBXC</NAME>
+ <DESCRIPTION>Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>KE_LIBXC</NAME>
+ <DESCRIPTION>To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_K_LLP</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CS1</NAME>
+ <DESCRIPTION>Uses the CS1 functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XGGA</NAME>
+ <DESCRIPTION>Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BECKE88X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REV_PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EV93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL PW86X</USAGE>
+ <DESCRIPTION>Which one of the XGGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>BECKE88X</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>KE_GGA</NAME>
+ <DESCRIPTION>Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OL1</NAME>
+ <DESCRIPTION>Uses first Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OL2</NAME>
+ <DESCRIPTION>Uses second Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LLP</NAME>
+ <DESCRIPTION>Uses Lee, Lee, and Parr functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1986 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1991 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LC</NAME>
+ <DESCRIPTION>Uses Lembarki and Chermette functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>T92</NAME>
+ <DESCRIPTION>Uses Thakkar functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the 1996 functional of Perdew, Burke and Ernzerhof</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)</USAGE>
+ <DESCRIPTION>Which one of the KE_GGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>LLP</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>P86C</NAME>
+ <DESCRIPTION>Uses the P86C functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PW92</NAME>
+ <DESCRIPTION>Uses the PerdewWang correlation functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Scaling of the energy functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PZ81</NAME>
+ <DESCRIPTION>Uses the PZ functional.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TFW</NAME>
+ <DESCRIPTION>Uses the TFW functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TF</NAME>
+ <DESCRIPTION>Uses the TF functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VWN</NAME>
+ <DESCRIPTION>Uses the VWN functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>VWN5</NAME>
+ <DESCRIPTION>This is the recommended (correct) version of the VWN functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VWN3</NAME>
+ <DESCRIPTION>This version is the default in Gaussian, but not recommended.Notice that it is also employed in Gaussian's default version of B3LYP</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE VWN5</USAGE>
+ <DESCRIPTION>Which version of the VWN functional should be used</DESCRIPTION>
+ <DEFAULT_VALUE>VWN5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XALPHA</NAME>
+ <DESCRIPTION>Uses the XALPHA (SLATER) functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XA 0.7</USAGE>
+ <DESCRIPTION>Value of the xa parameter (this does not change the exponent, just the mixing)</DESCRIPTION>
+ <DEFAULT_VALUE>6.66666667E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>Uses the TPSS functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew2008</NAME>
+ <NUMBER>70</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION>original PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REVPBE</NAME>
+ <DESCRIPTION>revised PBE (revPBE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBESOL</NAME>
+ <DESCRIPTION>PBE for solids and surfaces (PBEsol)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the different parametrizations of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XWPBE</NAME>
+ <DESCRIPTION>Uses the short range PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the original hole PBE-functional</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>screening parameter</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE97</NAME>
+ <DESCRIPTION>Uses the Becke 97 exchange correlation functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Becke1997</NAME>
+ <NUMBER>94</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional, if -1 the default for the given parametrization is used</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97_GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WB97X-V</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the B97 and Grimme parametrization</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE_ROUSSEL</NAME>
+ <DESCRIPTION>Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1989</NAME>
+ <NUMBER>93</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Proynov2008</NAME>
+ <NUMBER>92</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 2.0</USAGE>
+ <DESCRIPTION>Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA 0.8</USAGE>
+ <DESCRIPTION>Parameter in the exchange hole. Usually this is put to 1.0 or 0.8</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LDA_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>LDA exchange hole model in truncated coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>PBE exchange hole model in trucanted coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GV09</NAME>
+ <DESCRIPTION>Combination of three different exchange hole models</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Parameter for Becke Roussel hole</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BEEF</NAME>
+ <DESCRIPTION>Uses the BEEFvdW exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WF_CORRELATION</NAME>
+ <DESCRIPTION>Sets up the Wavefunction-based Correlation parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip MP2 calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Use the direct mp2 canonical approach</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_RPA_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-RPA</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_SOS_LAPLACE</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-SOS-Laplace-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_RI_BASIS</NAME>
+ <DESCRIPTION>Optimize RIMP2 basis set</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD MP2_GPW</USAGE>
+ <DESCRIPTION>Which method should be used to compute the MP2 energy</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_CANONICAL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY 1500</USAGE>
+ <DESCRIPTION>Maximum allowed total memory usage during MP2 methods [Mb].</DESCRIPTION>
+ <DEFAULT_VALUE>1.02400000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_S</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_S 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the singlet energy component (opposite spin, OS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_T</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_T 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the triplet energy component (same spin, SS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <NAME type="alias">NUMBER_PROC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_SIZE 32</USAGE>
+ <DESCRIPTION>Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROW_BLOCK</NAME>
+ <NAME type="alias">ROW_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROW_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COL_BLOCK</NAME>
+ <NAME type="alias">COL_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COL_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALC_COND_NUM</NAME>
+ <NAME type="alias">CALC_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALC_COND_NUM</USAGE>
+ <DESCRIPTION>Calculate the condition number of the (P|Q) matrix for the RI methods.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MP2_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about MP2 method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Parameters influencing the direct canonical method</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIG_SEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIG_SEND</USAGE>
+ <DESCRIPTION>Send big messages between processes (useful for >48 processors).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WFC_GPW</NAME>
+ <DESCRIPTION>Parameters for the GPW approach in Wavefunction-based Correlation methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GRID</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GRID 1.0E-9</USAGE>
+ <DESCRIPTION>Determines a threshold for the GPW based integration</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.0E-10</USAGE>
+ <DESCRIPTION>Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-09</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the finest grid level in the MP2 gpw integration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <NAME type="alias">RELATIVE_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF 50</USAGE>
+ <DESCRIPTION>Determines the grid at which a Gaussian is mapped.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_LEVEL</NAME>
+ <NAME type="alias">IOLEVEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION>Almost no output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION>Little output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION>Quite some output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION>Lots of output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Everything is written out, useful for debugging purposes only</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_LEVEL HIGH</USAGE>
+ <DESCRIPTION>How much output is written by the individual groups.</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_MP2</NAME>
+ <DESCRIPTION>Parameters influencing the RI MP2 method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <NAME type="alias">MESSAGE_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 2</USAGE>
+ <DESCRIPTION>Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CANONICAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CANONICAL 1.0E-8</USAGE>
+ <DESCRIPTION>Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREE_HFX_BUFFER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREE_HFX_BUFFER</USAGE>
+ <DESCRIPTION>Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPT_RI_BASIS</NAME>
+ <DESCRIPTION>Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_I_REL</NAME>
+ <NAME type="alias">DI_REL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_I_REL 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_RI</NAME>
+ <NAME type="alias">DRI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_RI 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DERIV</NAME>
+ <NAME type="alias">EPS_NUM_DERIV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DERIV 1.0E-3_dp</USAGE>
+ <DESCRIPTION>The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Specifies the maximum number of steps in the RI basis optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_FUNC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_FUNC {number of s func.} {number of p func.} ...</USAGE>
+ <DESCRIPTION>Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SIZE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VERY_LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)</USAGE>
+ <DESCRIPTION>Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_RPA</NAME>
+ <DESCRIPTION>Parameters influencing the RI RPA method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">RPA_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 60</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-RPA method.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_FREQ_INTEG_GROUP</NAME>
+ <NAME type="alias">RPA_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_FREQ_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_STYLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEMM</NAME>
+ <DESCRIPTION>Use pdgemm: more flops, maybe faster.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYRK</NAME>
+ <DESCRIPTION>Use pdysrk: fewer flops, maybe slower.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_STYLE GEMM</USAGE>
+ <DESCRIPTION>Matrix multiplication style for the Q matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>GEMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMAX_QUADRATURE</NAME>
+ <NAME type="alias">MINIMAX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMAX_QUADRATURE</USAGE>
+ <DESCRIPTION>Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_LAPLACE</NAME>
+ <DESCRIPTION>Parameters influencing the RI-SOS-MP2-Laplace method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">LAPLACE_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 6</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_INTEG_GROUP</NAME>
+ <NAME type="alias">LAPLACE_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CPHF</NAME>
+ <DESCRIPTION>Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of iterations allowed for the solution of the Z-vector equations.</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV 1.0E-6</USAGE>
+ <DESCRIPTION>Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Parameters the interaction potential in computing the biel integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TSHPSC</NAME>
+ <DESCRIPTION>TShPSC:<ul><li>1/x - s/Rc for x ≤ Rc</li><li>(1 - s)/Rc - (x - Rc)/Rc^2 + (x - Rc)^2/Rc^3 - (2*n^2 - 7*n + 9 - 4*s)*(x - Rc)^3/(Rc^4*(n^2 - 2*n + 1)*(n - 1)) + (6-3*s - 4*n + n^2)*(x - Rc)^4/(Rc^5*(n^4 - 4*n^3 + 6*n^2 - 4*n + 1)) for Rc &#60; x ≤ n*Rc (4th order polynomial)</li><li>0 for x > n*Rc</li></ul></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE TSHPSC</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, TShPSC operator).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUNCATION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUNCATION_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TSHPSC_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TShPSC_DATA /data/t_sh_p_s_c.dat</USAGE>
+ <DESCRIPTION>Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_sh_p_s_c.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ADIABATIC_RESCALING</NAME>
+ <DESCRIPTION>Parameters for self interation corrected hybrid functionals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MCY3</NAME>
+ <DESCRIPTION>Use MCY3 hybrid functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE MCY3</USAGE>
+ <DESCRIPTION>Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).</DESCRIPTION>
+ <DEFAULT_VALUE>MCY3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA 0.71</USAGE>
+ <DESCRIPTION>The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)</DESCRIPTION>
+ <DEFAULT_VALUE>7.10000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.2</USAGE>
+ <DESCRIPTION>Long-range parameter</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_MODEL PADE</USAGE>
+ <DESCRIPTION>Which model for the coupling constant integration should be used.</DESCRIPTION>
+ <DEFAULT_VALUE>PADE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_POTENTIAL</NAME>
+ <DESCRIPTION>The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SUM_EIGENVALUES</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SOE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES</USAGE>
+ <DESCRIPTION>How to determine the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SAOP</NAME>
+ <DESCRIPTION>Uses the SAOP potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 1.19</USAGE>
+ <DESCRIPTION>Value of the alpha parameter (default = 1.19).</DESCRIPTION>
+ <DEFAULT_VALUE>1.19000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 0.01</USAGE>
+ <DESCRIPTION>Value of the beta parameter (default = 0.01).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.42</USAGE>
+ <DESCRIPTION>Value of the K_rho parameter (default = 0.42).</DESCRIPTION>
+ <DEFAULT_VALUE>4.20000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VDW_POTENTIAL</NAME>
+ <DESCRIPTION>This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <NAME type="alias">DISPERSION_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No dispersion/van der Waals functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Pair potential van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)</USAGE>
+ <DESCRIPTION>Type of dispersion/vdW functional or potential to use</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Information on the pair potential to calculate dispersion</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_CUTOFF 24.0</USAGE>
+ <DESCRIPTION>Range of potential. The cutoff will be 2 times this value</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DFTD2</NAME>
+ <DESCRIPTION>Grimme D2 method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3</NAME>
+ <DESCRIPTION>Grimme D3 method (zero damping)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3(BJ)</NAME>
+ <DESCRIPTION>Grimme D3 method (Becke-Johnson damping)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (DFTD2|DFTD3|DFTD3(BJ))</USAGE>
+ <DESCRIPTION>Type of potential</DESCRIPTION>
+ <DEFAULT_VALUE>DFTD3</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2010</NAME>
+ <NUMBER>88</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2011</NAME>
+ <NUMBER>89</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the parameter file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>DISPERSION_PARAMETERS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_FUNCTIONAL <functional></USAGE>
+ <DESCRIPTION>Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALING 0.2</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXP_PRE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXP_PRE 20.</USAGE>
+ <DESCRIPTION>Prefactor in exponential damping factor (DFT-D2 potential)</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CN 1.e-6_dp</USAGE>
+ <DESCRIPTION>Cutoff value for coordination number function (DFT-D3 method)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3BJ_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3BJ_SCALING 1.0 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model using reference coordination numbers</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LONG_RANGE_CORRECTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LONG_RANGE_CORRECTION</USAGE>
+ <DESCRIPTION>Calculate a long range correction to the DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for the DFT-D2 and DFT-D3 models</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KIND_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND_COORDINATION_NUMBERS CN kind</USAGE>
+ <DESCRIPTION>Specifies the coordination number for a kind for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOM_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COORDINATION_NUMBERS CN atom1 atom2 ...</USAGE>
+ <DESCRIPTION>Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMPARM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii></USAGE>
+ <DESCRIPTION>Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_DFTD</NAME>
+ <DESCRIPTION>Controls the printing of some info about DFTD contributions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Information on the non local dispersion functional</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DRSLL</NAME>
+ <DESCRIPTION>Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LMKLL</NAME>
+ <DESCRIPTION>Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RVV10</NAME>
+ <DESCRIPTION>Revised Vydrov-van Voorhis nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DRSLL</USAGE>
+ <DESCRIPTION>Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>DRSLL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for non local functionals</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KERNEL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KERNEL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>vdW_kernel_table.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].</DESCRIPTION>
+ <DEFAULT_VALUE>-2.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS 6.3 0.0093</USAGE>
+ <DESCRIPTION>Parameters b and C of the rVV10 functional</DESCRIPTION>
+ <DEFAULT_VALUE>6.30000000E+00 9.30000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SIC</NAME>
+ <DESCRIPTION>parameters for the self interaction correction</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>dAvezac2005</NAME>
+ <NUMBER>54</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_SCALING_A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_SCALING_A 0.5</USAGE>
+ <DESCRIPTION>Scaling of the coulomb term in sic [experimental]</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_SCALING_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_SCALING_B 0.5</USAGE>
+ <DESCRIPTION>Scaling of the xc term in sic [experimental]</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not apply a sic correction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MAURI_US</NAME>
+ <DESCRIPTION>Employ a (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MAURI_SPZ</NAME>
+ <DESCRIPTION>Employ a (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AD</NAME>
+ <DESCRIPTION>The average density correction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXPLICIT_ORBITALS</NAME>
+ <DESCRIPTION>(scaled) Perdew-Zunger correction explicitly on a set of orbitals.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_METHOD MAURI_US</USAGE>
+ <DESCRIPTION>Method used to remove the self interaction</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>dAvezac2005</NAME>
+ <NUMBER>54</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORBITAL_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>UNPAIRED</NAME>
+ <DESCRIPTION>correction for the unpaired orbitals only, requires a restricted open shell calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION>correction for all orbitals, requires a LSD or ROKS calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORBITAL_SET ALL</USAGE>
+ <DESCRIPTION>Type of orbitals treated with the SIC</DESCRIPTION>
+ <DEFAULT_VALUE>UNPAIRED</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MGRID</NAME>
+ <DESCRIPTION>multigrid information</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ngrids 1</USAGE>
+ <DESCRIPTION>The number of multigrids to use</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>cutoff 300</USAGE>
+ <DESCRIPTION>The cutoff of the finest grid level. Default value for SE or DFTB calculation is 1.0 [Ry].</DESCRIPTION>
+ <DEFAULT_VALUE>2.80000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROGRESSION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>progression_factor <integer></USAGE>
+ <DESCRIPTION>Factor used to find the cutoff of the multigrids that where not given explicitly</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMENSURATE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>commensurate</USAGE>
+ <DESCRIPTION>If the grids should be commensurate. If true overrides the progression factor and the cutoffs of the sub grids</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REALSPACE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>realspace</USAGE>
+ <DESCRIPTION>If both rho and rho_gspace are needed</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <NAME type="alias">RELATIVE_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RELATIVE_CUTOFF real</USAGE>
+ <DESCRIPTION>Determines the grid at which a Gaussian is mapped, giving the cutoff used for a gaussian with alpha=1. A value 50+-10Ry might be required for highly accurate results, Or for simulations with a variable cell. Versions prior to 2.3 used a default of 30Ry.</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIGRID_SET</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIGRID_SET</USAGE>
+ <DESCRIPTION>Activate a manual setting of the multigrids</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SKIP_LOAD_BALANCE_DISTRIBUTED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SKIP_LOAD_BALANCE_DISTRIBUTED</USAGE>
+ <DESCRIPTION>Skip load balancing on distributed multigrids, which might be memory intensive.If not explicitly specified, runs using more than 1024 MPI tasks will default to .TRUE.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIGRID_CUTOFF</NAME>
+ <NAME type="alias">CUTOFF_LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIGRID_CUTOFF 200.0 100.0</USAGE>
+ <DESCRIPTION>List of cutoff values to set up multigrids manually</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>RS_GRID</NAME>
+ <DESCRIPTION>Set options that influence how the realspace grids are being distributed in parallel runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>AUTOMATIC</NAME>
+ <DESCRIPTION>Use heuristic rules to decide between distributed and replicated</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DISTRIBUTED</NAME>
+ <DESCRIPTION>Force a distributed setup if possible</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REPLICATED</NAME>
+ <DESCRIPTION>Force a replicated setup</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_TYPE DISTRIBUTED</USAGE>
+ <DESCRIPTION>Parallelization strategy.</DESCRIPTION>
+ <DEFAULT_VALUE>AUTOMATIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_LAYOUT</USAGE>
+ <DESCRIPTION>Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTRIBUTED_LEVEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTRIBUTED_LEVEL 1</USAGE>
+ <DESCRIPTION>If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCK_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCK_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY_FACTOR 4.0</USAGE>
+ <DESCRIPTION>A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_REDUCTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_REDUCTION_FACTOR 0.5</USAGE>
+ <DESCRIPTION>Can be used to reduce the halo of the distributed grid (experimental features).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XC</NAME>
+ <DESCRIPTION>parameters needed calculate the xc potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>density_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRADIENT_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the gradient of the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_SMOOTH_CUTOFF_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff {real}</USAGE>
+ <DESCRIPTION>Parameter for the smoothing procedure inxc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TAU_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>tau_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on tau used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_ROUTINE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NEW</NAME>
+ <DESCRIPTION>Use new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLD</NAME>
+ <DESCRIPTION>Use old code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TEST_LSD</NAME>
+ <DESCRIPTION>Use test local-spin-density approximation code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Use debug new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)</USAGE>
+ <DESCRIPTION>Select the code for xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NEW</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_GRID</NAME>
+ <DESCRIPTION>The xc parameters used when calculating the xc on the grid</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_SMOOTH_RHO</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_smooth_rho nn10</USAGE>
+ <DESCRIPTION>The density smoothing used for the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_DERIV</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COLLOCATE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_deriv NN10_SMOOTH</USAGE>
+ <DESCRIPTION>The method used to compute the derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_FINER_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_finer_grid</USAGE>
+ <DESCRIPTION>Uses a finer grid only to calculate the xc</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION>The xc functional to use</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>B3LYP</NAME>
+ <DESCRIPTION>B3LYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE0</NAME>
+ <DESCRIPTION>PBE0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLYP</NAME>
+ <DESCRIPTION>BLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BP</NAME>
+ <DESCRIPTION>BP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LDA</NAME>
+ <DESCRIPTION>Alias for PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>TPSS</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HCTH120</NAME>
+ <DESCRIPTION>HCTH120</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLYP</NAME>
+ <DESCRIPTION>OLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BEEFVDW</NAME>
+ <DESCRIPTION>BEEFVDW</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO_SHORTCUT</NAME>
+ <DESCRIPTION>NO_SHORTCUT</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&xc_functional BLYP</USAGE>
+ <DESCRIPTION>Shortcut for the most common functional combinations.</DESCRIPTION>
+ <DEFAULT_VALUE>NO_SHORTCUT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>NO_SHORTCUT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88</NAME>
+ <DESCRIPTION>Uses the Becke 88 exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the LYP correlation functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP</NAME>
+ <DESCRIPTION>Uses the LYP functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Uses the PADE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HCTH</NAME>
+ <DESCRIPTION>Uses the HCTH class of functionals</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>120</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>147</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>407</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_SET 407</USAGE>
+ <DESCRIPTION>Which version of the parameters should be used</DESCRIPTION>
+ <DEFAULT_VALUE>120</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTX</NAME>
+ <DESCRIPTION>Uses the OPTX functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LIBXC</NAME>
+ <DESCRIPTION>Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>KE_LIBXC</NAME>
+ <DESCRIPTION>To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_K_LLP</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CS1</NAME>
+ <DESCRIPTION>Uses the CS1 functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XGGA</NAME>
+ <DESCRIPTION>Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BECKE88X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REV_PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EV93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL PW86X</USAGE>
+ <DESCRIPTION>Which one of the XGGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>BECKE88X</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>KE_GGA</NAME>
+ <DESCRIPTION>Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OL1</NAME>
+ <DESCRIPTION>Uses first Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OL2</NAME>
+ <DESCRIPTION>Uses second Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LLP</NAME>
+ <DESCRIPTION>Uses Lee, Lee, and Parr functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1986 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1991 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LC</NAME>
+ <DESCRIPTION>Uses Lembarki and Chermette functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>T92</NAME>
+ <DESCRIPTION>Uses Thakkar functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the 1996 functional of Perdew, Burke and Ernzerhof</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)</USAGE>
+ <DESCRIPTION>Which one of the KE_GGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>LLP</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>P86C</NAME>
+ <DESCRIPTION>Uses the P86C functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PW92</NAME>
+ <DESCRIPTION>Uses the PerdewWang correlation functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Scaling of the energy functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PZ81</NAME>
+ <DESCRIPTION>Uses the PZ functional.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TFW</NAME>
+ <DESCRIPTION>Uses the TFW functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TF</NAME>
+ <DESCRIPTION>Uses the TF functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VWN</NAME>
+ <DESCRIPTION>Uses the VWN functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>VWN5</NAME>
+ <DESCRIPTION>This is the recommended (correct) version of the VWN functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VWN3</NAME>
+ <DESCRIPTION>This version is the default in Gaussian, but not recommended.Notice that it is also employed in Gaussian's default version of B3LYP</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE VWN5</USAGE>
+ <DESCRIPTION>Which version of the VWN functional should be used</DESCRIPTION>
+ <DEFAULT_VALUE>VWN5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XALPHA</NAME>
+ <DESCRIPTION>Uses the XALPHA (SLATER) functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XA 0.7</USAGE>
+ <DESCRIPTION>Value of the xa parameter (this does not change the exponent, just the mixing)</DESCRIPTION>
+ <DEFAULT_VALUE>6.66666667E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>Uses the TPSS functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew2008</NAME>
+ <NUMBER>70</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION>original PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REVPBE</NAME>
+ <DESCRIPTION>revised PBE (revPBE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBESOL</NAME>
+ <DESCRIPTION>PBE for solids and surfaces (PBEsol)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the different parametrizations of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XWPBE</NAME>
+ <DESCRIPTION>Uses the short range PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the original hole PBE-functional</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>screening parameter</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE97</NAME>
+ <DESCRIPTION>Uses the Becke 97 exchange correlation functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Becke1997</NAME>
+ <NUMBER>94</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional, if -1 the default for the given parametrization is used</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97_GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WB97X-V</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the B97 and Grimme parametrization</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE_ROUSSEL</NAME>
+ <DESCRIPTION>Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1989</NAME>
+ <NUMBER>93</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Proynov2008</NAME>
+ <NUMBER>92</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 2.0</USAGE>
+ <DESCRIPTION>Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA 0.8</USAGE>
+ <DESCRIPTION>Parameter in the exchange hole. Usually this is put to 1.0 or 0.8</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LDA_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>LDA exchange hole model in truncated coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>PBE exchange hole model in trucanted coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GV09</NAME>
+ <DESCRIPTION>Combination of three different exchange hole models</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Parameter for Becke Roussel hole</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BEEF</NAME>
+ <DESCRIPTION>Uses the BEEFvdW exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WF_CORRELATION</NAME>
+ <DESCRIPTION>Sets up the Wavefunction-based Correlation parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip MP2 calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Use the direct mp2 canonical approach</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_RPA_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-RPA</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_SOS_LAPLACE</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-SOS-Laplace-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_RI_BASIS</NAME>
+ <DESCRIPTION>Optimize RIMP2 basis set</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD MP2_GPW</USAGE>
+ <DESCRIPTION>Which method should be used to compute the MP2 energy</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_CANONICAL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY 1500</USAGE>
+ <DESCRIPTION>Maximum allowed total memory usage during MP2 methods [Mb].</DESCRIPTION>
+ <DEFAULT_VALUE>1.02400000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_S</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_S 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the singlet energy component (opposite spin, OS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_T</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_T 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the triplet energy component (same spin, SS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <NAME type="alias">NUMBER_PROC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_SIZE 32</USAGE>
+ <DESCRIPTION>Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROW_BLOCK</NAME>
+ <NAME type="alias">ROW_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROW_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COL_BLOCK</NAME>
+ <NAME type="alias">COL_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COL_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALC_COND_NUM</NAME>
+ <NAME type="alias">CALC_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALC_COND_NUM</USAGE>
+ <DESCRIPTION>Calculate the condition number of the (P|Q) matrix for the RI methods.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MP2_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about MP2 method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Parameters influencing the direct canonical method</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIG_SEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIG_SEND</USAGE>
+ <DESCRIPTION>Send big messages between processes (useful for >48 processors).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WFC_GPW</NAME>
+ <DESCRIPTION>Parameters for the GPW approach in Wavefunction-based Correlation methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GRID</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GRID 1.0E-9</USAGE>
+ <DESCRIPTION>Determines a threshold for the GPW based integration</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.0E-10</USAGE>
+ <DESCRIPTION>Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-09</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the finest grid level in the MP2 gpw integration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <NAME type="alias">RELATIVE_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF 50</USAGE>
+ <DESCRIPTION>Determines the grid at which a Gaussian is mapped.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_LEVEL</NAME>
+ <NAME type="alias">IOLEVEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION>Almost no output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION>Little output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION>Quite some output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION>Lots of output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Everything is written out, useful for debugging purposes only</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_LEVEL HIGH</USAGE>
+ <DESCRIPTION>How much output is written by the individual groups.</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_MP2</NAME>
+ <DESCRIPTION>Parameters influencing the RI MP2 method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <NAME type="alias">MESSAGE_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 2</USAGE>
+ <DESCRIPTION>Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CANONICAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CANONICAL 1.0E-8</USAGE>
+ <DESCRIPTION>Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREE_HFX_BUFFER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREE_HFX_BUFFER</USAGE>
+ <DESCRIPTION>Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPT_RI_BASIS</NAME>
+ <DESCRIPTION>Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_I_REL</NAME>
+ <NAME type="alias">DI_REL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_I_REL 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_RI</NAME>
+ <NAME type="alias">DRI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_RI 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DERIV</NAME>
+ <NAME type="alias">EPS_NUM_DERIV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DERIV 1.0E-3_dp</USAGE>
+ <DESCRIPTION>The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Specifies the maximum number of steps in the RI basis optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_FUNC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_FUNC {number of s func.} {number of p func.} ...</USAGE>
+ <DESCRIPTION>Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SIZE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VERY_LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)</USAGE>
+ <DESCRIPTION>Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_RPA</NAME>
+ <DESCRIPTION>Parameters influencing the RI RPA method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">RPA_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 60</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-RPA method.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_FREQ_INTEG_GROUP</NAME>
+ <NAME type="alias">RPA_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_FREQ_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_STYLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEMM</NAME>
+ <DESCRIPTION>Use pdgemm: more flops, maybe faster.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYRK</NAME>
+ <DESCRIPTION>Use pdysrk: fewer flops, maybe slower.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_STYLE GEMM</USAGE>
+ <DESCRIPTION>Matrix multiplication style for the Q matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>GEMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMAX_QUADRATURE</NAME>
+ <NAME type="alias">MINIMAX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMAX_QUADRATURE</USAGE>
+ <DESCRIPTION>Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_LAPLACE</NAME>
+ <DESCRIPTION>Parameters influencing the RI-SOS-MP2-Laplace method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">LAPLACE_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 6</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_INTEG_GROUP</NAME>
+ <NAME type="alias">LAPLACE_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CPHF</NAME>
+ <DESCRIPTION>Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of iterations allowed for the solution of the Z-vector equations.</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV 1.0E-6</USAGE>
+ <DESCRIPTION>Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Parameters the interaction potential in computing the biel integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TSHPSC</NAME>
+ <DESCRIPTION>TShPSC:<ul><li>1/x - s/Rc for x ≤ Rc</li><li>(1 - s)/Rc - (x - Rc)/Rc^2 + (x - Rc)^2/Rc^3 - (2*n^2 - 7*n + 9 - 4*s)*(x - Rc)^3/(Rc^4*(n^2 - 2*n + 1)*(n - 1)) + (6-3*s - 4*n + n^2)*(x - Rc)^4/(Rc^5*(n^4 - 4*n^3 + 6*n^2 - 4*n + 1)) for Rc &#60; x ≤ n*Rc (4th order polynomial)</li><li>0 for x > n*Rc</li></ul></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE TSHPSC</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, TShPSC operator).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUNCATION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUNCATION_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TSHPSC_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TShPSC_DATA /data/t_sh_p_s_c.dat</USAGE>
+ <DESCRIPTION>Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_sh_p_s_c.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ADIABATIC_RESCALING</NAME>
+ <DESCRIPTION>Parameters for self interation corrected hybrid functionals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MCY3</NAME>
+ <DESCRIPTION>Use MCY3 hybrid functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE MCY3</USAGE>
+ <DESCRIPTION>Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).</DESCRIPTION>
+ <DEFAULT_VALUE>MCY3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA 0.71</USAGE>
+ <DESCRIPTION>The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)</DESCRIPTION>
+ <DEFAULT_VALUE>7.10000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.2</USAGE>
+ <DESCRIPTION>Long-range parameter</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_MODEL PADE</USAGE>
+ <DESCRIPTION>Which model for the coupling constant integration should be used.</DESCRIPTION>
+ <DEFAULT_VALUE>PADE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_POTENTIAL</NAME>
+ <DESCRIPTION>The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SUM_EIGENVALUES</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SOE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES</USAGE>
+ <DESCRIPTION>How to determine the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SAOP</NAME>
+ <DESCRIPTION>Uses the SAOP potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 1.19</USAGE>
+ <DESCRIPTION>Value of the alpha parameter (default = 1.19).</DESCRIPTION>
+ <DEFAULT_VALUE>1.19000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 0.01</USAGE>
+ <DESCRIPTION>Value of the beta parameter (default = 0.01).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.42</USAGE>
+ <DESCRIPTION>Value of the K_rho parameter (default = 0.42).</DESCRIPTION>
+ <DEFAULT_VALUE>4.20000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VDW_POTENTIAL</NAME>
+ <DESCRIPTION>This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <NAME type="alias">DISPERSION_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No dispersion/van der Waals functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Pair potential van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)</USAGE>
+ <DESCRIPTION>Type of dispersion/vdW functional or potential to use</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Information on the pair potential to calculate dispersion</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_CUTOFF 24.0</USAGE>
+ <DESCRIPTION>Range of potential. The cutoff will be 2 times this value</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DFTD2</NAME>
+ <DESCRIPTION>Grimme D2 method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3</NAME>
+ <DESCRIPTION>Grimme D3 method (zero damping)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3(BJ)</NAME>
+ <DESCRIPTION>Grimme D3 method (Becke-Johnson damping)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (DFTD2|DFTD3|DFTD3(BJ))</USAGE>
+ <DESCRIPTION>Type of potential</DESCRIPTION>
+ <DEFAULT_VALUE>DFTD3</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2010</NAME>
+ <NUMBER>88</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2011</NAME>
+ <NUMBER>89</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the parameter file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>DISPERSION_PARAMETERS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_FUNCTIONAL <functional></USAGE>
+ <DESCRIPTION>Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALING 0.2</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXP_PRE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXP_PRE 20.</USAGE>
+ <DESCRIPTION>Prefactor in exponential damping factor (DFT-D2 potential)</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CN 1.e-6_dp</USAGE>
+ <DESCRIPTION>Cutoff value for coordination number function (DFT-D3 method)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3BJ_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3BJ_SCALING 1.0 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model using reference coordination numbers</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LONG_RANGE_CORRECTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LONG_RANGE_CORRECTION</USAGE>
+ <DESCRIPTION>Calculate a long range correction to the DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for the DFT-D2 and DFT-D3 models</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KIND_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND_COORDINATION_NUMBERS CN kind</USAGE>
+ <DESCRIPTION>Specifies the coordination number for a kind for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOM_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COORDINATION_NUMBERS CN atom1 atom2 ...</USAGE>
+ <DESCRIPTION>Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMPARM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii></USAGE>
+ <DESCRIPTION>Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_DFTD</NAME>
+ <DESCRIPTION>Controls the printing of some info about DFTD contributions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Information on the non local dispersion functional</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DRSLL</NAME>
+ <DESCRIPTION>Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LMKLL</NAME>
+ <DESCRIPTION>Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RVV10</NAME>
+ <DESCRIPTION>Revised Vydrov-van Voorhis nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DRSLL</USAGE>
+ <DESCRIPTION>Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>DRSLL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for non local functionals</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KERNEL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KERNEL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>vdW_kernel_table.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].</DESCRIPTION>
+ <DEFAULT_VALUE>-2.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS 6.3 0.0093</USAGE>
+ <DESCRIPTION>Parameters b and C of the rVV10 functional</DESCRIPTION>
+ <DEFAULT_VALUE>6.30000000E+00 9.30000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RELATIVISTIC</NAME>
+ <DESCRIPTION>parameters needed and setup for relativistic calculations</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Use no relativistic correction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZORA</NAME>
+ <DESCRIPTION>Use ZORA method</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>method (NONE|DKH|ZORA)</USAGE>
+ <DESCRIPTION>type of relativistic correction used</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DKH_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DKH_order 2</USAGE>
+ <DESCRIPTION>The order of the DKH transformation</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ZORA_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full ZORA method (not implemented)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MP</NAME>
+ <DESCRIPTION>ZORA with atomic model potential</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SCMP</NAME>
+ <DESCRIPTION>Scaled ZORA with atomic model potential</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ZORA_type scMP</USAGE>
+ <DESCRIPTION>Type of ZORA method to be used</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRANSFORMATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Use full matrix transformation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION>Use transformation blocked by molecule</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>Use atomic blocks</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>transformation (FULL|MOLECULE|ATOM)</USAGE>
+ <DESCRIPTION>Type of DKH transformation</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Z_CUTOFF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>z_cutoff 50</USAGE>
+ <DESCRIPTION>The minimal atomic number considered for atom transformation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ERFC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL {FULL,ERFC}</USAGE>
+ <DESCRIPTION>External potential used in DKH transformation, full 1/r or erfc(r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>ERFC</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SIC</NAME>
+ <DESCRIPTION>parameters for the self interaction correction</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>dAvezac2005</NAME>
+ <NUMBER>54</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_SCALING_A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_SCALING_A 0.5</USAGE>
+ <DESCRIPTION>Scaling of the coulomb term in sic [experimental]</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_SCALING_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_SCALING_B 0.5</USAGE>
+ <DESCRIPTION>Scaling of the xc term in sic [experimental]</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIC_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not apply a sic correction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MAURI_US</NAME>
+ <DESCRIPTION>Employ a (scaled) correction proposed by Mauri and co-workers on the spin density / doublet unpaired orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MAURI_SPZ</NAME>
+ <DESCRIPTION>Employ a (scaled) Perdew-Zunger expression on the spin density / doublet unpaired orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AD</NAME>
+ <DESCRIPTION>The average density correction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXPLICIT_ORBITALS</NAME>
+ <DESCRIPTION>(scaled) Perdew-Zunger correction explicitly on a set of orbitals.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIC_METHOD MAURI_US</USAGE>
+ <DESCRIPTION>Method used to remove the self interaction</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005b</NAME>
+ <NUMBER>52</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>dAvezac2005</NAME>
+ <NUMBER>54</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORBITAL_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>UNPAIRED</NAME>
+ <DESCRIPTION>correction for the unpaired orbitals only, requires a restricted open shell calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION>correction for all orbitals, requires a LSD or ROKS calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORBITAL_SET ALL</USAGE>
+ <DESCRIPTION>Type of orbitals treated with the SIC</DESCRIPTION>
+ <DEFAULT_VALUE>UNPAIRED</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LOW_SPIN_ROKS</NAME>
+ <DESCRIPTION>Specify the details of the low spin ROKS method.In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling factor, and a prescription of the spin state.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_SCALING 1.0 -1.0</USAGE>
+ <DESCRIPTION>The scaling factors for each term added to the total energy.This list should contain one number for each term added to the total energy.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SPIN_CONFIGURATION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPIN_CONFIGURATION 1 2</USAGE>
+ <DESCRIPTION>for each singly occupied orbital, specify if this should be an alpha (=1) or a beta (=2) orbitalThis keyword should be repeated, each repetition corresponding to an additional term.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>EFIELD</NAME>
+ <DESCRIPTION>parameters for finite, time dependent, nonperiodic electric fields</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTENSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTENSITY 0.001</USAGE>
+ <DESCRIPTION>Intensity of the electric field in W*cm-2 which corresponds to a maximal amplitude in a.u. of sqrt(I/(3.50944*10^16))</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POLARISATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POLARISATION 0.0 0.0 1.0</USAGE>
+ <DESCRIPTION>Polarisation vector of electric field</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WAVELENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Wavelength 1.E0</USAGE>
+ <DESCRIPTION>Wavelength of efield field</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>nm</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PHASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Phase 1.E0</USAGE>
+ <DESCRIPTION>phase offset of the cosine given in multiples of pi</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENVELOP</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CONSTANT</NAME>
+ <DESCRIPTION>No envelop function is applied to the strength</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>A Gaussian function is used as envelop</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RAMP</NAME>
+ <DESCRIPTION>Linear tune in/out of the field</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENVELOP CONSTANT</USAGE>
+ <DESCRIPTION>Shape of the efield pulse</DESCRIPTION>
+ <DEFAULT_VALUE>CONSTANT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CONSTANT_ENV</NAME>
+ <DESCRIPTION>parameters for a constant envelop</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_STEP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_STEP 0</USAGE>
+ <DESCRIPTION>First step the field is applied</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">END_STEP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>END_STEP 2</USAGE>
+ <DESCRIPTION>Last step the field is applied</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>RAMP_ENV</NAME>
+ <DESCRIPTION>Parameters for an trapeziodal envelop</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_STEP_IN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_STEP_IN 0</USAGE>
+ <DESCRIPTION>Step when the electric field starts to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">END_STEP_IN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>END_STEP_IN 2</USAGE>
+ <DESCRIPTION>Step when the field reaches the full strength</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_STEP_OUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_STEP 0</USAGE>
+ <DESCRIPTION>Step when the field starts to vanish</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">END_STEP_OUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>END_TIME 2</USAGE>
+ <DESCRIPTION>Step when the field disappears</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GAUSSIAN_ENV</NAME>
+ <DESCRIPTION>parameters for a gaussian envelop</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T0 2.0E0</USAGE>
+ <DESCRIPTION>Center of the gaussian envelop (maximum of the gaussian)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA 2.0E0</USAGE>
+ <DESCRIPTION>Width of the gaussian</DESCRIPTION>
+ <DEFAULT_VALUE>-2.41888433E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>fs</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PERIODIC_EFIELD</NAME>
+ <DESCRIPTION>parameters for finite periodic electric field computed using the Berry phase approach. IMPORTANT: Can only be used in combination with OT. Can not be used in combination with RTP or EMD.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTENSITY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTENSITY 0.001</USAGE>
+ <DESCRIPTION>Intensity of the electric field in a.u</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POLARISATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POLARISIATION 0.0 0.0 1.0</USAGE>
+ <DESCRIPTION>Polarisation vector of electric field</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXTERNAL_POTENTIAL</NAME>
+ <DESCRIPTION>Section controlling the presence of an electrostatic external potential dependent on the atomic positions (X,Y,Z)</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z) of the grid.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATIC T</USAGE>
+ <DESCRIPTION>Specifies the external potential as STATIC or time dependent. At the moment only static potentials are implemented.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">READ_FROM_CUBE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>READ_FROM_CUBE T</USAGE>
+ <DESCRIPTION>Switch for reading the external potential from file pot.cube. The values of the potential must be on the grid points of the realspace grid.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALING_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALING_FACTOR <REAL></USAGE>
+ <DESCRIPTION>A factor for scaling the the external potential that is read from file.The value of the potential at each grid point is multiplied by this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TRANSPORT</NAME>
+ <DESCRIPTION>Specifies the parameters for transport, sets parameters for the OMEN code, see also http://www.nano-tcad.ethz.ch/</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_MATRIX_CONSTRUCTION_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DIAG</NAME>
+ <DESCRIPTION>diagonalization using ScaLapack routines</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRANSPORT</NAME>
+ <DESCRIPTION>transport code</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXPER</NAME>
+ <DESCRIPTION>experimental code</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MISC</NAME>
+ <DESCRIPTION>miscellaneous method</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DENSITY_MATRIX_CONSTRUCTION_METHOD DIAG</USAGE>
+ <DESCRIPTION>Method used for constructing the density matrix</DESCRIPTION>
+ <DEFAULT_VALUE>DIAG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BANDWIDTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BANDWIDTH <integer></USAGE>
+ <DESCRIPTION>The number of neighboring unit cells that one unit cell interacts with.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_CELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_CELLS <integer></USAGE>
+ <DESCRIPTION>The number of unit cells.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_ABSCISSAE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_ABSCISSAE <integer></USAGE>
+ <DESCRIPTION>The number of abscissae per integration interval on the real axis.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_KPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_KPOINTS <integer></USAGE>
+ <DESCRIPTION>The number of k points for determination of the singularities.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_INTERVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_INTERVAL <integer></USAGE>
+ <DESCRIPTION>Max number of energy points per small interval.</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_CONTACTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_CONTACTS <integer></USAGE>
+ <DESCRIPTION>The number of contacts.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_DOF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DOF <integer></USAGE>
+ <DESCRIPTION>Number of degrees of freedom for the contact unit cell.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TASKS_PER_POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TASKS_PER_POINT <integer></USAGE>
+ <DESCRIPTION>Number of tasks per energy point.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORES_PER_NODE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CORES_PER_NODE <integer></USAGE>
+ <DESCRIPTION>Number of cores per node.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COLZERO_THRESHOLD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COLZERO_THRESHOLD <real></USAGE>
+ <DESCRIPTION>The smallest number that is not zero in the full diagonalization part.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LIMIT <real></USAGE>
+ <DESCRIPTION>The smallest eigenvalue that is kept.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DECAY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DECAY <real></USAGE>
+ <DESCRIPTION>The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SINGULARITY_CURVATURES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SINGULARITY_CURVATURES <real></USAGE>
+ <DESCRIPTION>Filter for degenerate bands in the bandstructure.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_MU</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_MU <real></USAGE>
+ <DESCRIPTION>Accuracy to which the Fermi level should be determined.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_EIGVAL_DEGEN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_EIGVAL_DEGEN <real></USAGE>
+ <DESCRIPTION>Filter for degenerate bands in the injection vector.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_INTERVAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_INTERVAL <real></USAGE>
+ <DESCRIPTION>Average distance for big intervals in energy vector.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_INTERVAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_INTERVAL <real></USAGE>
+ <DESCRIPTION>Smallest enery distance in energy vector.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TEMPERATURE [K] 300.0</USAGE>
+ <DESCRIPTION>Temperature.</DESCRIPTION>
+ <DEFAULT_VALUE>9.47323944E+07</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXTERNAL_DENSITY</NAME>
+ <DESCRIPTION>Section for the use of the ZMP technique on external densities.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ZHAO1994</NAME>
+ <NUMBER>8</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>TOZER1996</NAME>
+ <NUMBER>9</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILE_DENSITY</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DENSITY_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename containing the target density in *.cube format.In the MGRID section it must be imposed NGRID 1, as it works with onlyone grid. The number of points in each direction, and the spacing mustbe previously defined choosing the plane waves cut-off in section MGRIDkeyword CUTOFF, and the cube dimention in section SUBSYS / CELL / keyword ABC</DESCRIPTION>
+ <DEFAULT_VALUE>RHO_O.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Lagrange multiplier defined in the constraint ZMP method. When starting, usesmall values when starting from scratch (around 5,10). Then gradually increasethe values depending, restarting from the previous calculation with the smallervalue. To choose the progressive values of LAMBDA look at the convergence of the eigenvalues.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ZMP_CONSTRAINT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r'|</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIFF</NAME>
+ <DESCRIPTION>Simple constraint, [rho_0(r)-rho(r)]</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No constrain imposed</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ZMP_CONSTRAINT <CHAR></USAGE>
+ <DESCRIPTION>Specify which kind of constraint to solve the ZMP equation. The COULOMB defaultoption is more stable.</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FERMI_AMALDI</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FERMI_AMALDI <LOGICAL></USAGE>
+ <DESCRIPTION>Add the Fermi-Amaldi contribution to the Hartree potential.It leads to a more stable convergence.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EXTERNAL_VXC</NAME>
+ <DESCRIPTION>SCF convergence with external v_xc calculated through previous ZMPcalculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILE_VXC</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILE_VXC <FILENAME></USAGE>
+ <DESCRIPTION>The *.cube filename containing the v_xc potential. This works onlywith NGRID 1 imposed in the MGRID section. The number of points in eachdirection, and the spacing must equal to those previously used in the ZMPcalculation and defined through the plane wave cut-off and the cube dimensionrespectively set in section MGRID / keyword CUTOFF, and in section SUBSYS /CELL / keyword ABC</DESCRIPTION>
+ <DEFAULT_VALUE>VXC_O.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POISSON</NAME>
+ <DESCRIPTION>Sets up the poisson resolutor.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POISSON_SOLVER</NAME>
+ <NAME type="alias">POISSON</NAME>
+ <NAME type="alias">PSOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POISSON_SOLVER char</USAGE>
+ <DESCRIPTION>Specify which kind of solver to use to solve the Poisson equation.</DESCRIPTION>
+ <DEFAULT_VALUE>PERIODIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BLOCHL1995</NAME>
+ <NUMBER>10</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions on wich apply PBC. Important notice, this only applies to the electrostatics. See the CELL section to specify the periodicity used for e.g. the pair lists. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MT</NAME>
+ <DESCRIPTION>Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Convergence parameter ALPHA*RMIN. Default value 7.0</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF real</USAGE>
+ <DESCRIPTION>Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION>Sets up parameters of wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCF_TYPE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCF_TYPE integer</USAGE>
+ <DESCRIPTION>Type of scaling function used in the wavelet approach, the total energy depends on this choice,and the convergence with respect to cutoff depends on the selected scaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION>This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Real space cutoff for the Ewald sum.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_PRECISION {real}</USAGE>
+ <DESCRIPTION>Precision achieved in the Ewald sum.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANALYTICAL_GTERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GTERM <LOGICAL></USAGE>
+ <DESCRIPTION>Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGRIDS <integer> <iteger> <integer></USAGE>
+ <DESCRIPTION>Specifies the number of grid points used for the Interpolation of the G-space term</DESCRIPTION>
+ <DEFAULT_VALUE>50 50 50</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHECK_SPLINE</NAME>
+ <DESCRIPTION>Controls the checking of the G-space term Spline Interpolation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>GSpace-SplInterp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>Ewald parameters controlling electrostatic only for CLASSICAL MM.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Toukmaji1996</NAME>
+ <NUMBER>50</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE standard real-space coulomb potential is computed together with the non-bonded contributions</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>EWALD is the standard non-fft based ewald</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PME</NAME>
+ <DESCRIPTION>PME is the particle mesh using fft interpolation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPME</NAME>
+ <DESCRIPTION>SPME is the smooth particle mesh using beta-Euler splines (recommended)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_TYPE (NONE|EWALD|PME|SPME)</USAGE>
+ <DESCRIPTION>The type of ewald you want to perform.</DESCRIPTION>
+ <DEFAULT_VALUE>EWALD</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_ACCURACY {real}</USAGE>
+ <DESCRIPTION>Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT 5.0</USAGE>
+ <DESCRIPTION>Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>alpha .30</USAGE>
+ <DESCRIPTION>alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.</DESCRIPTION>
+ <DEFAULT_VALUE>3.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GMAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gmax 25 25 25</USAGE>
+ <DESCRIPTION>number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NS_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ns_max 11</USAGE>
+ <DESCRIPTION>number of grid points on small mesh (PME only), should be odd.</DESCRIPTION>
+ <DEFAULT_VALUE>11</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">O_SPLINE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>o_spline 6</USAGE>
+ <DESCRIPTION>order of the beta-Euler spline (SPME only)</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>epsilon 1e-6</USAGE>
+ <DESCRIPTION>tolerance of gaussians for fft interpolation (PME only)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>RS_GRID</NAME>
+ <DESCRIPTION>Set options that influence how the realspace grids are being distributed in parallel runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>AUTOMATIC</NAME>
+ <DESCRIPTION>Use heuristic rules to decide between distributed and replicated</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DISTRIBUTED</NAME>
+ <DESCRIPTION>Force a distributed setup if possible</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REPLICATED</NAME>
+ <DESCRIPTION>Force a replicated setup</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_TYPE DISTRIBUTED</USAGE>
+ <DESCRIPTION>Parallelization strategy.</DESCRIPTION>
+ <DEFAULT_VALUE>AUTOMATIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_LAYOUT</USAGE>
+ <DESCRIPTION>Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTRIBUTED_LEVEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTRIBUTED_LEVEL 1</USAGE>
+ <DESCRIPTION>If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCK_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCK_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY_FACTOR 4.0</USAGE>
+ <DESCRIPTION>A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_REDUCTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_REDUCTION_FACTOR 0.5</USAGE>
+ <DESCRIPTION>Can be used to reduce the halo of the distributed grid (experimental features).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLES</NAME>
+ <DESCRIPTION>Enables the use of multipoles in the treatment of the electrostatics.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Aguado2003</NAME>
+ <NUMBER>27</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MULTIPOLES T</USAGE>
+ <DESCRIPTION>Controls the activation of the Multipoles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MULTIPOLE_EXPANSION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No multipolar terms! Check the codes providing a zero contribution.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Use up to the Charge term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Use up to the Dipole term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUADRUPOLE</NAME>
+ <DESCRIPTION>Use up to the Quadrupole term</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MULTIPOLE_EXPANSION DIPOLE</USAGE>
+ <DESCRIPTION>Specify the maximum level of multipoles expansion used for the electrostatics.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POL_SCF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No inducible multipoles.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SELF_CONSISTENT</NAME>
+ <DESCRIPTION>Conventional self-consistent iteration.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONJUGATE_GRADIENT</NAME>
+ <DESCRIPTION>Linear conjugate-gradient optimization of the sum of the electrostatic and induction energy. This method does not support non-linear polarization but is sometimes faster.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POL_SCF CONJUGATE_GRADIENT</USAGE>
+ <DESCRIPTION>Specify the method to obtain self consistent induced multipole moments.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IPOL_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IPOL_ITER {int}</USAGE>
+ <DESCRIPTION>Specify the maximum number of iterations for induced dipoles</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_POL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_POL {real}</USAGE>
+ <DESCRIPTION>Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls printing of Ewald properties</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of ewald setup</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KPOINTS</NAME>
+ <DESCRIPTION>Sets up the kpoints.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SCHEME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCHEME {KPMETHOD}{integer} {integer} ..</USAGE>
+ <DESCRIPTION>Kpoint scheme to be used.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KPOINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KPOINT x y z w</USAGE>
+ <DESCRIPTION>Specify kpoint coordinates and weight.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRY <LOGICAL></USAGE>
+ <DESCRIPTION>Use symmetry to reduce the number of kpoints.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FULL_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FULL_GRID <LOGICAL></USAGE>
+ <DESCRIPTION>Use full non-reduced kpoint grid.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE <LOGICAL></USAGE>
+ <DESCRIPTION>Verbose output information.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GEO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GEO <real></USAGE>
+ <DESCRIPTION>Accuracy in symmetry determination.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARALLEL_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARALLEL_GROUP_SIZE <integer></USAGE>
+ <DESCRIPTION>Number of processors to be used for a single kpoint. Value=-1 (minimum number of processes). Value=0 (maximum number of processes). Value=n (exactly n processes).</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WAVEFUNCTIONS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>REAL</NAME>
+ <DESCRIPTION>Use real wavefunctions (if possible by kpoints specified).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COMPLEX</NAME>
+ <DESCRIPTION>Use complex wavefunctions (default).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WAVEFUNCTIONS REAL</USAGE>
+ <DESCRIPTION>Use real/complex wavefunctions if possible.</DESCRIPTION>
+ <DEFAULT_VALUE>COMPLEX</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCRF</NAME>
+ <DESCRIPTION>Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OUT <REAL></USAGE>
+ <DESCRIPTION>Value of the dielectric constant outside the sphere</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LMAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LMAX <INTEGER></USAGE>
+ <DESCRIPTION>Maximum value of L used in the multipole expansion</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>SPHERE</NAME>
+ <DESCRIPTION>Treats the implicit solvent environment like a sphere</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS <REAL></USAGE>
+ <DESCRIPTION>Value of the spherical cavity in the dielectric medium</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CENTER</NAME>
+ <DESCRIPTION>Defines the center of the sphere.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ <REAL> <REAL> <REAL></USAGE>
+ <DESCRIPTION>Coordinates of the center of the sphere</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_LIST <INTEGER> .. <INTEGER></USAGE>
+ <DESCRIPTION>Defines a list of atoms to define the center of the sphere</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>UNIT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MASS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT (UNIT|MASS)</USAGE>
+ <DESCRIPTION>Defines the weight used to define the center of the sphere (if ATOM_LIST is provided)</DESCRIPTION>
+ <DEFAULT_VALUE>UNIT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIXED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIXED <LOGICAL></USAGE>
+ <DESCRIPTION>Specify if the center of the sphere should be fixed or allowed to move</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DENSITY_FITTING</NAME>
+ <DESCRIPTION>Setup parameters for density fitting (Bloechl charges or density derived atomic point charges (DDAPC) charges)</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BLOCHL1995</NAME>
+ <NUMBER>10</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_GAUSS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_GAUSS {integer}</USAGE>
+ <DESCRIPTION>Specifies the numbers of gaussian used to fit the QM density for each atomic site.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PFACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PFACTOR {real}</USAGE>
+ <DESCRIPTION>Specifies the progression factor for the gaussian exponent for each atomic site.</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_RADIUS {real}</USAGE>
+ <DESCRIPTION>Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor.</DESCRIPTION>
+ <DEFAULT_VALUE>2.64588604E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADII</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADII {real} {real} .. {real}</USAGE>
+ <DESCRIPTION>Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GCUT {real}</USAGE>
+ <DESCRIPTION>Cutoff for charge fit in G-space.</DESCRIPTION>
+ <DEFAULT_VALUE>2.44948974E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GTERM <LOGICAL></USAGE>
+ <DESCRIPTION>Prints information regarding the condition numbers of the A matrix (to be inverted)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XAS</NAME>
+ <DESCRIPTION>Sets the method of choice to calculate core-level excitation spectra. The occupied states from which we calculate the excitation should be specified. Localization of the orbitals may be useful.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Iannuzzi2007</NAME>
+ <NUMBER>47</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&XAS T</USAGE>
+ <DESCRIPTION>controls the activation of core-level spectroscopy simulations</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <NAME type="alias">XAS_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No core electron spectroscopy</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_HH</NAME>
+ <DESCRIPTION>Transition potential half-hole</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_FH</NAME>
+ <DESCRIPTION>Transition potential full-hole</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_VAL</NAME>
+ <DESCRIPTION>Hole in homo for X-ray emission only</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_XHH</NAME>
+ <DESCRIPTION>Transition potential excited half-hole</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_XFH</NAME>
+ <DESCRIPTION>Transition potential excited full-hole</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DSCF</NAME>
+ <DESCRIPTION>DSCF calculations to compute the first (core)excited state</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TP_FLEX</NAME>
+ <DESCRIPTION>Transition potential with generalized core occupation and total number of electrons</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD TP_HH</USAGE>
+ <DESCRIPTION>Method to be used to calculate core-level excitation spectra</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_CORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_CORE 0.5</USAGE>
+ <DESCRIPTION>Occupation of the core state in XAS calculation by TP_FLEX.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_TOT_EL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_TOT_EL 10</USAGE>
+ <DESCRIPTION>Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX.If negative value, the number of electrons is set to GS number of electron minus the amount subtracted from the core state</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XES_CORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XES_CORE 0.5</USAGE>
+ <DESCRIPTION>Occupation of the core state in XES calculation by TP_VAL.The homo is emptied by the same amount</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XES_EMPTY_HOMO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XES_EMPTY_HOMO</USAGE>
+ <DESCRIPTION>Set the occupation of the HOMO in XES calculation by TP_VAL.The HOMO can be emptied or not, if the core is still full</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIPOLE_FORM</NAME>
+ <NAME type="alias">DIP_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>LENGTH</NAME>
+ <DESCRIPTION>Length form 〈 i | e r | j 〉</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>Velocity form 〈 i | d/dr | j 〉</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIPOLE_FORM string</USAGE>
+ <DESCRIPTION>Type of integral to get the oscillator strengths in the diipole approximation</DESCRIPTION>
+ <DEFAULT_VALUE>VELOCITY</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATE_TYPE</NAME>
+ <NAME type="alias">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>1S</NAME>
+ <DESCRIPTION>1s orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2S</NAME>
+ <DESCRIPTION>2s orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2P</NAME>
+ <DESCRIPTION>2p orbitals</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATE_TYPE 1S</USAGE>
+ <DESCRIPTION>Type of the orbitas that are excited for the xas spectra calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1S</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATE_SEARCH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATE_SEARCH 1</USAGE>
+ <DESCRIPTION># of states where to look for the one to be excited</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_LIST</NAME>
+ <NAME type="alias">AT_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Indexes of the atoms to be excitedThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADDED_MOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADDED_MOS {integer}</USAGE>
+ <DESCRIPTION>Number of additional MOS added spin up only</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_ADDED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER_ADDED 100</USAGE>
+ <DESCRIPTION>maximum number of iteration in calculation of added orbitals</DESCRIPTION>
+ <DEFAULT_VALUE>2999</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ADDED</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ADDED 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy incalculation of the added orbitals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGAUSS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGAUSS {integer}</USAGE>
+ <DESCRIPTION>Number of gto's for the expansion of the stoof the type given by STATE_TYPE</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART</USAGE>
+ <DESCRIPTION>Restart the excited state if the restart file exists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WFN_RESTART_FILE_NAME</NAME>
+ <NAME type="alias">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WFN_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Root of the file names where to read the MOS fromwhich to restart the calculation of the core level excited states</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>SCF</NAME>
+ <DESCRIPTION>parameters needed perform an scf run</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER_LUMO</NAME>
+ <NAME type="alias">MAX_ITER_LUMOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER_LUMO 100</USAGE>
+ <DESCRIPTION>The maximum number of iteration for the lumo computation</DESCRIPTION>
+ <DEFAULT_VALUE>299</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LUMO</NAME>
+ <NAME type="alias">EPS_LUMOS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LUMO 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy of the computation of the lumo energy</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 200</USAGE>
+ <DESCRIPTION>Maximum number of SCF iteration to be performed for one optimization</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF_HISTORY</NAME>
+ <NAME type="alias">MAX_SCF_HIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF_HISTORY 1</USAGE>
+ <DESCRIPTION>Maximum number of SCF iterations after the history pipeline is filled</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>1</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DIIS</NAME>
+ <NAME type="alias">MAX_DIIS_BUFFER_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DIIS 3</USAGE>
+ <DESCRIPTION>Maximum number of DIIS vectors to be used</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEVEL_SHIFT</NAME>
+ <NAME type="alias">LSHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LEVEL_SHIFT 0.1</USAGE>
+ <DESCRIPTION>Use level shifting to improve convergence</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy for the scf convergence</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF_HISTORY</NAME>
+ <NAME type="alias">EPS_SCF_HIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF_HISTORY 1.e-5</USAGE>
+ <DESCRIPTION>target accuracy for the scf convergence after the history pipeline is filled</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>1.00000000E-05</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHOLESKY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>The cholesky algorithm is not used</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REDUCE</NAME>
+ <DESCRIPTION>Reduce is called</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTORE</NAME>
+ <DESCRIPTION>Reduce is replaced by two restore</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE</NAME>
+ <DESCRIPTION>Restore uses operator multiply by inverse of the triangular matrix</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_DBCSR</NAME>
+ <DESCRIPTION>Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHOLESKY REDUCE</USAGE>
+ <DESCRIPTION>If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines</DESCRIPTION>
+ <DEFAULT_VALUE>RESTORE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_EIGVAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_EIGVAL 1.0</USAGE>
+ <DESCRIPTION>Throw away linear combinations of basis functions with a small eigenvalue in S</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DIIS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DIIS 5.0e-2</USAGE>
+ <DESCRIPTION>Threshold on the convergence to start using DIAG/DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCF_GUESS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Generate an atomic density using the atomic code</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Use the RESTART file as an initial guess (and ATOMIC if not present).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RANDOM</NAME>
+ <DESCRIPTION>Use random wavefunction coefficients.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CORE</NAME>
+ <DESCRIPTION>Diagonalize the core hamiltonian for an initial guess.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITIES</NAME>
+ <DESCRIPTION>Use the aux_basis_set for collocation.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HISTORY_RESTART</NAME>
+ <DESCRIPTION>Extrapolated from previous RESTART files.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOPAC</NAME>
+ <DESCRIPTION>Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPARSE</NAME>
+ <DESCRIPTION>Generate a sparse wavefunction using the atomic code (for OT based methods)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip initial guess (only for NON-SCC DFTB).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCF_GUESS RESTART</USAGE>
+ <DESCRIPTION>Change the initial guess for the wavefunction.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NROW_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NROW_BLOCK 31</USAGE>
+ <DESCRIPTION>sets the number of rows in a scalapack block</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NCOL_BLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NCOL_BLOCK 31</USAGE>
+ <DESCRIPTION>Sets the number of columns in a scalapack block</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADDED_MOS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADDED_MOS</USAGE>
+ <DESCRIPTION>Number of additional MOS added for each spin</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_SCHEME</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GENERAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH-SPIN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_SCHEME HIGH-SPIN</USAGE>
+ <DESCRIPTION>Selects the ROKS scheme when ROKS is applied.</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH-SPIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_F</NAME>
+ <NAME type="alias">F_ROKS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_PARAMETER 1/2</USAGE>
+ <DESCRIPTION>Allows to define the parameter f for the general ROKS scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROKS_PARAMETERS</NAME>
+ <NAME type="alias">ROKS_PARAMETER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>6</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2</USAGE>
+ <DESCRIPTION>Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv</DESCRIPTION>
+ <DEFAULT_VALUE>-5.00000000E-01 1.50000000E+00 5.00000000E-01 5.00000000E-01 1.50000000E+00 -5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>OT</NAME>
+ <DESCRIPTION>Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OT T</USAGE>
+ <DESCRIPTION>controls the activation of the ot method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STRICT</NAME>
+ <DESCRIPTION>Strict orthogonality: Taylor or diagonalization based algorithm.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IRAC</NAME>
+ <DESCRIPTION>Orbital Transformation based Iterative Refinement of the Approximative Congruence transformation (OT/IR).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STRICT</USAGE>
+ <DESCRIPTION>Algorithm to be used for OT</DESCRIPTION>
+ <DEFAULT_VALUE>STRICT</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IRAC_DEGREE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IRAC_DEGREE 4</USAGE>
+ <DESCRIPTION>The refinement polynomial degree (2, 3 or 4).</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IRAC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IRAC 5</USAGE>
+ <DESCRIPTION>Maximum allowed refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXED_PRECISION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXED_PRECISION T</USAGE>
+ <DESCRIPTION>Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHO_IRAC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHOL</NAME>
+ <DESCRIPTION>Cholesky.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLY</NAME>
+ <DESCRIPTION>Polynomial.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LWDN</NAME>
+ <DESCRIPTION>Loewdin.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHO_IRAC POLY</USAGE>
+ <DESCRIPTION>The orthogonality method.</DESCRIPTION>
+ <DEFAULT_VALUE>CHOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_FILTER_MATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_FILTER_MATRIX 1.0E-5</USAGE>
+ <DESCRIPTION>Sets the threshold for filtering the matrices.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC 1.0E-5</USAGE>
+ <DESCRIPTION>Targeted accuracy during the refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_QUICK_EXIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_QUICK_EXIT 1.0E-2</USAGE>
+ <DESCRIPTION>Only one extra refinement iteration is done when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_SWITCH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_SWITCH 1.0E-3</USAGE>
+ <DESCRIPTION>The algorithm switches to the polynomial refinement when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ON_THE_FLY_LOC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ON_THE_FLY_LOC T</USAGE>
+ <DESCRIPTION>On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Steepest descent: not recommended</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>Conjugate Gradients: most reliable, use for difficult systems. The total energy should decrease at every OT CG step if the line search is appropriate.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN</NAME>
+ <DESCRIPTION>Broyden mixing approximating the inverse Hessian</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMIZER DIIS</USAGE>
+ <DESCRIPTION>Minimizer to be used with the OT method</DESCRIPTION>
+ <DEFAULT_VALUE>CG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_DIIS</NAME>
+ <NAME type="alias">SAFER_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SAFE_DIIS ON</USAGE>
+ <DESCRIPTION>Reject DIIS steps if they point away from the minimum, do SD in that case.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_HISTORY_VEC</NAME>
+ <NAME type="alias">NDIIS</NAME>
+ <NAME type="alias">N_DIIS</NAME>
+ <NAME type="alias">N_BROYDEN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 4</USAGE>
+ <DESCRIPTION>Number of history vectors to be used with DIIS or BROYDEN</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_BETA 0.9</USAGE>
+ <DESCRIPTION>Underrelaxation for the broyden mixer</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_GAMMA 0.5</USAGE>
+ <DESCRIPTION>Backtracking parameter</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA 0.25</USAGE>
+ <DESCRIPTION>Curvature of energy functional.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ETA 0.7</USAGE>
+ <DESCRIPTION>Dampening of estimated energy curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_OMEGA 1.1</USAGE>
+ <DESCRIPTION>Growth limit of curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_DECREASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_DECREASE 0.7</USAGE>
+ <DESCRIPTION>Reduction of curvature on bad approximation.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_MIN 0.05</USAGE>
+ <DESCRIPTION>Minimum adaptive curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_FORGET_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_FORGET_HISTORY OFF</USAGE>
+ <DESCRIPTION>Forget history on bad approximation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ADAPTIVE_SIGMA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ADAPTIVE_SIGMA ON</USAGE>
+ <DESCRIPTION>Enable adaptive curvature estimation</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ENABLE_FLIP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ENABLE_FLIP ON</USAGE>
+ <DESCRIPTION>Ensure positive definite update</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINESEARCH</NAME>
+ <NAME type="alias">LINE_SEARCH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>... or on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINESEARCH GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>2PNT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEPSIZE 0.4</USAGE>
+ <DESCRIPTION>Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GOLD_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GOLD_TARGET 0.1</USAGE>
+ <DESCRIPTION>Target relative uncertainty in the location of the minimum for LINESEARCH GOLD</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE</NAME>
+ <DESCRIPTION>Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_KINETIC</NAME>
+ <DESCRIPTION>Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_S_INVERSE</NAME>
+ <DESCRIPTION>Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_KINETIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_UPDATE</NAME>
+ <DESCRIPTION>Performs a Hotelling update of the inverse if a previous preconditioner is present. Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_TAYLOR</NAME>
+ <NAME type="alias">EPSTAYLOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_TAYLOR 1.0E-15</USAGE>
+ <DESCRIPTION>Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_TAYLOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_TAYLOR 5</USAGE>
+ <DESCRIPTION>Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROTATION</USAGE>
+ <DESCRIPTION>Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP_NDDO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP_NDDO</USAGE>
+ <DESCRIPTION>Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGIES</USAGE>
+ <DESCRIPTION>Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCCUPATION_PRECONDITIONER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OCCUPATION_PRECONDITIONER</USAGE>
+ <DESCRIPTION>Preconditioner with the occupation numbers (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY</USAGE>
+ <DESCRIPTION>Add a non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY_STRENGTH</USAGE>
+ <DESCRIPTION>The prefactor for the non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAGONALIZATION</NAME>
+ <DESCRIPTION>Set up type and parameters for Kohn-Sham matrix diagonalization.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&DIAGONALIZATION T</USAGE>
+ <DESCRIPTION>controls the activation of the diagonalization method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STANDARD</NAME>
+ <DESCRIPTION>Standard diagonalization: LAPACK methods or Jacobi.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OT</NAME>
+ <DESCRIPTION>Iterative diagonalization using OT method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LANCZOS</NAME>
+ <DESCRIPTION>Block Krylov-space approach to self-consistent diagonalisation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION>Preconditioned blocked Davidson</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STANDARD</USAGE>
+ <DESCRIPTION>Algorithm to be used for diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>STANDARD</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JACOBI_THRESHOLD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JACOBI_THRESHOLD 1.0E-6</USAGE>
+ <DESCRIPTION>Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Stewart1982</NAME>
+ <NUMBER>84</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_JACOBI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_JACOBI 1.0E-5</USAGE>
+ <DESCRIPTION>Below this threshold value for the SCF convergence the pseudo-diagonalization method using Jacobi rotations is activated. This method is much faster than a real diagonalization and it is even speeding up while achieving full convergence.However, it needs a pre-converged wavefunction obtained by at least one real diagonalization which is further optimized while keeping the original eigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be useful to speed up calculations for large systems e.g. using a semi-empirical method.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Stewart1982</NAME>
+ <NUMBER>84</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ADAPT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ADAPT 0.01</USAGE>
+ <DESCRIPTION>Required accuracy in iterative diagonalization as compared to current SCF convergence</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 20</USAGE>
+ <DESCRIPTION>Maximum number of iterations in iterative diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ITER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ITER 1.e-8</USAGE>
+ <DESCRIPTION>Required accuracy in iterative diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>OT</NAME>
+ <DESCRIPTION>Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved systems might benefit from using a DIIS minimizer.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OT T</USAGE>
+ <DESCRIPTION>controls the activation of the ot method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALGORITHM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>STRICT</NAME>
+ <DESCRIPTION>Strict orthogonality: Taylor or diagonalization based algorithm.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IRAC</NAME>
+ <DESCRIPTION>Orbital Transformation based Iterative Refinement of the Approximative Congruence transformation (OT/IR).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALGORITHM STRICT</USAGE>
+ <DESCRIPTION>Algorithm to be used for OT</DESCRIPTION>
+ <DEFAULT_VALUE>STRICT</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2008</NAME>
+ <NUMBER>18</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IRAC_DEGREE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IRAC_DEGREE 4</USAGE>
+ <DESCRIPTION>The refinement polynomial degree (2, 3 or 4).</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IRAC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IRAC 5</USAGE>
+ <DESCRIPTION>Maximum allowed refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXED_PRECISION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXED_PRECISION T</USAGE>
+ <DESCRIPTION>Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHO_IRAC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHOL</NAME>
+ <DESCRIPTION>Cholesky.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POLY</NAME>
+ <DESCRIPTION>Polynomial.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LWDN</NAME>
+ <DESCRIPTION>Loewdin.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHO_IRAC POLY</USAGE>
+ <DESCRIPTION>The orthogonality method.</DESCRIPTION>
+ <DEFAULT_VALUE>CHOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_FILTER_MATRIX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_FILTER_MATRIX 1.0E-5</USAGE>
+ <DESCRIPTION>Sets the threshold for filtering the matrices.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC 1.0E-5</USAGE>
+ <DESCRIPTION>Targeted accuracy during the refinement iteration.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_QUICK_EXIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_QUICK_EXIT 1.0E-2</USAGE>
+ <DESCRIPTION>Only one extra refinement iteration is done when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_IRAC_SWITCH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_IRAC_SWITCH 1.0E-3</USAGE>
+ <DESCRIPTION>The algorithm switches to the polynomial refinement when the norm is below this value.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ON_THE_FLY_LOC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ON_THE_FLY_LOC T</USAGE>
+ <DESCRIPTION>On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Steepest descent: not recommended</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CG</NAME>
+ <DESCRIPTION>Conjugate Gradients: most reliable, use for difficult systems. The total energy should decrease at every OT CG step if the line search is appropriate.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Direct inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN</NAME>
+ <DESCRIPTION>Broyden mixing approximating the inverse Hessian</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMIZER DIIS</USAGE>
+ <DESCRIPTION>Minimizer to be used with the OT method</DESCRIPTION>
+ <DEFAULT_VALUE>CG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_DIIS</NAME>
+ <NAME type="alias">SAFER_DIIS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SAFE_DIIS ON</USAGE>
+ <DESCRIPTION>Reject DIIS steps if they point away from the minimum, do SD in that case.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_HISTORY_VEC</NAME>
+ <NAME type="alias">NDIIS</NAME>
+ <NAME type="alias">N_DIIS</NAME>
+ <NAME type="alias">N_BROYDEN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 4</USAGE>
+ <DESCRIPTION>Number of history vectors to be used with DIIS or BROYDEN</DESCRIPTION>
+ <DEFAULT_VALUE>7</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_BETA 0.9</USAGE>
+ <DESCRIPTION>Underrelaxation for the broyden mixer</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_GAMMA 0.5</USAGE>
+ <DESCRIPTION>Backtracking parameter</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA 0.25</USAGE>
+ <DESCRIPTION>Curvature of energy functional.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ETA 0.7</USAGE>
+ <DESCRIPTION>Dampening of estimated energy curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_OMEGA 1.1</USAGE>
+ <DESCRIPTION>Growth limit of curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_DECREASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_DECREASE 0.7</USAGE>
+ <DESCRIPTION>Reduction of curvature on bad approximation.</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_SIGMA_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_SIGMA_MIN 0.05</USAGE>
+ <DESCRIPTION>Minimum adaptive curvature.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_FORGET_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_FORGET_HISTORY OFF</USAGE>
+ <DESCRIPTION>Forget history on bad approximation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ADAPTIVE_SIGMA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ADAPTIVE_SIGMA ON</USAGE>
+ <DESCRIPTION>Enable adaptive curvature estimation</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROYDEN_ENABLE_FLIP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROYDEN_ENABLE_FLIP ON</USAGE>
+ <DESCRIPTION>Ensure positive definite update</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINESEARCH</NAME>
+ <NAME type="alias">LINE_SEARCH</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>take fixed lenght steps</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>2PNT</NAME>
+ <DESCRIPTION>extrapolate based on 2 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>3PNT</NAME>
+ <DESCRIPTION>... or on 3 points</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GOLD</NAME>
+ <DESCRIPTION>perform 1D golden section search of the minimum (very expensive)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINESEARCH GOLD</USAGE>
+ <DESCRIPTION>1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>2PNT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEPSIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEPSIZE 0.4</USAGE>
+ <DESCRIPTION>Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GOLD_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GOLD_TARGET 0.1</USAGE>
+ <DESCRIPTION>Target relative uncertainty in the location of the minimum for LINESEARCH GOLD</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE</NAME>
+ <DESCRIPTION>Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_KINETIC</NAME>
+ <DESCRIPTION>Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_S_INVERSE</NAME>
+ <DESCRIPTION>Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_KINETIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_UPDATE</NAME>
+ <DESCRIPTION>Performs a Hotelling update of the inverse if a previous preconditioner is present. Mainly useful for GPU accelerated systems (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, heigher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_TAYLOR</NAME>
+ <NAME type="alias">EPSTAYLOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_TAYLOR 1.0E-15</USAGE>
+ <DESCRIPTION>Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_TAYLOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_TAYLOR 5</USAGE>
+ <DESCRIPTION>Maximum order of the Taylor expansion before diagonalisation is prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROTATION</USAGE>
+ <DESCRIPTION>Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCP_NDDO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCP_NDDO</USAGE>
+ <DESCRIPTION>Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGIES</USAGE>
+ <DESCRIPTION>Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCCUPATION_PRECONDITIONER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OCCUPATION_PRECONDITIONER</USAGE>
+ <DESCRIPTION>Preconditioner with the occupation numbers (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY</USAGE>
+ <DESCRIPTION>Add a non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NONDIAG_ENERGY_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NONDIAG_ENERGY_STRENGTH</USAGE>
+ <DESCRIPTION>The prefactor for the non-diagonal energy penalty (FD smearing)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KRYLOV</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NKRYLOV</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NKRYLOV 20</USAGE>
+ <DESCRIPTION>Dimension of the Krylov space used for the Lanczos refinement</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBLOCK</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBLOCK 1</USAGE>
+ <DESCRIPTION>Size of the block of vectors refined simultaneously by the Lanczos procedure</DESCRIPTION>
+ <DEFAULT_VALUE>32</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_KRYLOV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_KRYLOV 0.00001</USAGE>
+ <DESCRIPTION>Convergence criterion for the MOs</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STD_DIAG</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STD_DIAG 0.001</USAGE>
+ <DESCRIPTION>Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used. If negative Lanczos is started at the first iteration</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHECK_MOS_CONV</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHECK_MOS_CONV T</USAGE>
+ <DESCRIPTION>This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAG_SUB_SCF</NAME>
+ <DESCRIPTION>Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&DIAG_SUB_SCF T</USAGE>
+ <DESCRIPTION>controls the activation of inner SCF loop to refine occupations in MOS subspace</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 20</USAGE>
+ <DESCRIPTION>Maximum number of iterations for the SCF inner loop</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ENE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ENE 1.e-8</USAGE>
+ <DESCRIPTION>Required energy accuracy for convergence of subspace diagonalization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ADAPT_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ADAPT_SCF 1.e-1</USAGE>
+ <DESCRIPTION>Required density matrix accuracy as compared to current SCF convergence</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SKIP_SUB_DIAG</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SKIP_SUB_DIAG 0.001</USAGE>
+ <DESCRIPTION>Level of convergence to be reached before starting the internal loop of subspace rotations. Above this threshold only the outer diagonalization method is used. If negative the subspace rotation is started at the first iteration</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MIXING</NAME>
+ <DESCRIPTION>Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MIXING ON</USAGE>
+ <DESCRIPTION>Controls the activation of the mixing procedure</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No mixing is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_P_MIXING</NAME>
+ <DESCRIPTION>Direct mixing of new and old density matrices</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>KERKER_MIXING</NAME>
+ <DESCRIPTION>Mixing of the potential in reciprocal space using the Kerker damping</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PULAY_MIXING</NAME>
+ <DESCRIPTION>Pulay mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING</NAME>
+ <DESCRIPTION>Broyden mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING_NEW</NAME>
+ <DESCRIPTION>Broyden mixing second version</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTISECANT_MIXING</NAME>
+ <DESCRIPTION>Multisecant scheme for mixing</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD KERKER_MIXING</USAGE>
+ <DESCRIPTION>Mixing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_P_MIXING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be included</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.5</USAGE>
+ <DESCRIPTION>Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be added to the Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_BETA 0.2</USAGE>
+ <DESCRIPTION>Fraction of residual contribution to be added to Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMIXING 1</USAGE>
+ <DESCRIPTION>Minimal number of density mixing (should be greater than 0),before starting DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBUFFER</NAME>
+ <NAME type="alias">NPULAY</NAME>
+ <NAME type="alias">NBROYDEN</NAME>
+ <NAME type="alias">NMULTISECANT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBUFFER 2</USAGE>
+ <DESCRIPTION>Number of previous steps stored for the actual mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_W0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_W0 0.03</USAGE>
+ <DESCRIPTION> w0 parameter used in Broyden mixing</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WREF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WREF 0.2</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WMAX 10.0</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGULARIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGULARIZATION 0.000001</USAGE>
+ <DESCRIPTION>Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEP .2</USAGE>
+ <DESCRIPTION>Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_FACTOR .12</USAGE>
+ <DESCRIPTION>Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSKIP</NAME>
+ <NAME type="alias">NSKIP_MIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSKIP 10</USAGE>
+ <DESCRIPTION>Number of initial iteration for which the mixing is skipped</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_SIMPLE_MIX</NAME>
+ <NAME type="alias">NSIMPLEMIX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSIMPLEMIX</USAGE>
+ <DESCRIPTION>Number of kerker damping iterations before starting other mixing procedures</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_GVEC_EXP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_GVEC_EXP 3.</USAGE>
+ <DESCRIPTION>Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes.</DESCRIPTION>
+ <DEFAULT_VALUE>FULL_ALL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2003</NAME>
+ <NUMBER>37</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND_SOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DEFAULT</NAME>
+ <DESCRIPTION>the default</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by triangular solve (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>INVERSE_CHOLESKY</NAME>
+ <DESCRIPTION>Cholesky decomposition followed by explicit inversion (works for FULL_KINETIC/SINGLE_INVERSE/S_INVERSE)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND_SOLVER DIRECT</USAGE>
+ <DESCRIPTION>How the preconditioner is applied to the residual.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.001</USAGE>
+ <DESCRIPTION>Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEW_PREC_EACH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEW_PREC_EACH 10</USAGE>
+ <DESCRIPTION>Number of SCF iterations after which a new Preconditioner is computed</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIRST_PREC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIRST_PREC 1</USAGE>
+ <DESCRIPTION>First SCF iteration at which a Preconditioner is employed</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONV_MOS_PERCENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONV_MOS_PERCENT 0.8</USAGE>
+ <DESCRIPTION>Minimal percent of MOS that have to converge within the Davidson loop before the SCF iteration is completed and a new Hamiltonian is computed</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPARSE_MOS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPARSE_MOS</USAGE>
+ <DESCRIPTION>Use MOS as sparse matrix and avoid as much as possible multiplications with full matrices</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OUTER_SCF</NAME>
+ <DESCRIPTION>parameters controlling the outer SCF loop</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&OUTER_SCF ON</USAGE>
+ <DESCRIPTION>controls the activation of the outer SCF loop</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DDAPC_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the DDAPC, requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>S2_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the S2, requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BECKE_CONSTRAINT</NAME>
+ <DESCRIPTION>Enforce a constraint on the Becke weight population,requires the corresponding section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SCP</NAME>
+ <DESCRIPTION>Enforce outer loop optimization for SCP, requires the corresponding metod (-DFT or -NDDO)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do nothing in the outer loop, useful for resetting the inner loop,</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DDAPC_CONSTRAINT</USAGE>
+ <DESCRIPTION>Specifies which kind of outer SCF should be employed</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPTIMIZER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SD</NAME>
+ <DESCRIPTION>Takes steps in the direction of the gradient, multiplied by step_size</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIIS</NAME>
+ <DESCRIPTION>Uses a Direct Inversion in the Iterative Subspace method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do nothing, useful only with the none type</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BISECT</NAME>
+ <DESCRIPTION>Bisection on the gradient, useful for difficult one dimensional cases</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZER SD</USAGE>
+ <DESCRIPTION>Method used to bring the outer loop to a stationary point</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BISECT_TRUST_COUNT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BISECT_TRUST_COUNT 5</USAGE>
+ <DESCRIPTION>Maximum number of times the same point will be used in bisection, a small number guards against the effect of wrongly converged states.</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.0E-6</USAGE>
+ <DESCRIPTION>The target gradient of the outer scf variables. Notice that the EPS_SCF of the inner loop also determines the value that can be reached in the outer loop, typically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner loop.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIIS_BUFFER_LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIIS_BUFFER_LENGTH 5</USAGE>
+ <DESCRIPTION>Maximum number of DIIS vectors used</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTRAPOLATION_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTRAPOLATION_ORDER 5</USAGE>
+ <DESCRIPTION>Number of past states used in the extrapolation of the variables during e.g. MD</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 20</USAGE>
+ <DESCRIPTION>The maximum number of outer loops</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE -1.0</USAGE>
+ <DESCRIPTION>The initial step_size used in the optimizer (currently steepest descent).Note that in cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be negative</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SMEAR</NAME>
+ <DESCRIPTION>Define the smearing of the MO occupation numbers</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&SMEAR ON</USAGE>
+ <DESCRIPTION>Controls the activation of smearing</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FERMI_DIRAC</NAME>
+ <DESCRIPTION>Fermi-Dirac distribution defined by the keyword ELECTRONIC_TEMPERATURE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ENERGY_WINDOW</NAME>
+ <DESCRIPTION>Energy window defined by the keyword WINDOW_SIZE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION>Use a fixed list of occupations</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD Fermi_Dirac</USAGE>
+ <DESCRIPTION>Smearing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>ENERGY_WINDOW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 2.0 0.6666 0.6666 0.66666 0.0 0.0</USAGE>
+ <DESCRIPTION>A list of fractional occupations to use. Must match the number of states and sum up to the correct number of electrons</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ELECTRONIC_TEMPERATURE</NAME>
+ <NAME type="alias">ELEC_TEMP</NAME>
+ <NAME type="alias">TELEC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELECTRONIC_TEMPERATURE [K] 300</USAGE>
+ <DESCRIPTION>Electronic temperature in the case of Fermi-Dirac smearing</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>K</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FERMI_DIRAC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FERMI_DIRAC 1.0E-6</USAGE>
+ <DESCRIPTION>Accuracy checks on occupation numbers use this as a tolerance</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WINDOW_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WINDOW_SIZE [eV] 0.3</USAGE>
+ <DESCRIPTION>Size of the energy window centred at the Fermi level</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIXED_MAGNETIC_MOMENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIXED_MAGNETIC_MOMENT 1.5</USAGE>
+ <DESCRIPTION>Imposed difference between the numbers of electrons of spin up and spin down: m = n(up) - n(down). A negative value (default) allows for a change of the magnetic moment. -1 specifically keeps an integer number of spin up and spin down electrons.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MIXING</NAME>
+ <DESCRIPTION>Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods, i.e. not with minimization methods based on OT.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MIXING ON</USAGE>
+ <DESCRIPTION>Controls the activation of the mixing procedure</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No mixing is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_P_MIXING</NAME>
+ <DESCRIPTION>Direct mixing of new and old density matrices</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>KERKER_MIXING</NAME>
+ <DESCRIPTION>Mixing of the potential in reciprocal space using the Kerker damping</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PULAY_MIXING</NAME>
+ <DESCRIPTION>Pulay mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING</NAME>
+ <DESCRIPTION>Broyden mixing</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BROYDEN_MIXING_NEW</NAME>
+ <DESCRIPTION>Broyden mixing second version</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTISECANT_MIXING</NAME>
+ <DESCRIPTION>Multisecant scheme for mixing</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD KERKER_MIXING</USAGE>
+ <DESCRIPTION>Mixing method to be applied</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_P_MIXING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be included</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.5</USAGE>
+ <DESCRIPTION>Denominator parameter in Kerker damping introduced to suppress charge sloshing: rho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_ALPHA 0.2</USAGE>
+ <DESCRIPTION>Fraction of new density to be added to the Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PULAY_BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PULAY_BETA 0.2</USAGE>
+ <DESCRIPTION>Fraction of residual contribution to be added to Pulay expansion</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMIXING 1</USAGE>
+ <DESCRIPTION>Minimal number of density mixing (should be greater than 0),before starting DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBUFFER</NAME>
+ <NAME type="alias">NPULAY</NAME>
+ <NAME type="alias">NBROYDEN</NAME>
+ <NAME type="alias">NMULTISECANT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBUFFER 2</USAGE>
+ <DESCRIPTION>Number of previous steps stored for the actual mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_W0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_W0 0.03</USAGE>
+ <DESCRIPTION> w0 parameter used in Broyden mixing</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WREF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WREF 0.2</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BROY_WMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BROY_WMAX 10.0</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REGULARIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REGULARIZATION 0.000001</USAGE>
+ <DESCRIPTION>Regularization parameter to stabilize the inversion of the residual matrix {Yn^t Yn} in the multisecant mixing scheme (noise)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_STEP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_STEP .2</USAGE>
+ <DESCRIPTION>Upper bound for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_FACTOR .12</USAGE>
+ <DESCRIPTION>Control factor for the magnitude of the unpredicted step size in the update by the multisecant mixing scheme</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NSKIP</NAME>
+ <NAME type="alias">NSKIP_MIXING</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSKIP 10</USAGE>
+ <DESCRIPTION>Number of initial iteration for which the mixing is skipped</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_SIMPLE_MIX</NAME>
+ <NAME type="alias">NSIMPLEMIX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NSIMPLEMIX</USAGE>
+ <DESCRIPTION>Number of kerker damping iterations before starting other mixing procedures</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_GVEC_EXP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_GVEC_EXP 3.</USAGE>
+ <DESCRIPTION>Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by assigning the exponent of the Gaussian that can be represented by vectors smaller than G0 within a certain accuracy.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>printing of information during the scf</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of the MO restart file during scf.By default keeps a short history of three restarts.See also RESTART_HISTORY</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART_HISTORY</NAME>
+ <DESCRIPTION>Dumps unique MO restart files during the run keeping all of them.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ITERATION_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic iteration information during the scf.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIME_CUMUL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated switches the printing of timings to cumulative (over the scf).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the SCF</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO_ORTHONORMALITY</NAME>
+ <DESCRIPTION>Controls the printing relative to the orthonormality of MOs (CT S C).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO_MAGNITUDE</NAME>
+ <DESCRIPTION>Prints the min/max eigenvalues of the overlap of the MOs without S (CT C).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DETAILED_ENERGY</NAME>
+ <DESCRIPTION>Controls the printing of detailed energy information.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIIS_INFO</NAME>
+ <DESCRIPTION>Controls the printing of diis information.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_DENSITIES</NAME>
+ <DESCRIPTION>Controls the printing of total densities.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LANCZOS</NAME>
+ <DESCRIPTION>Controls the printing of information on Lanczos refinement iterations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIAG_SUB_SCF</NAME>
+ <DESCRIPTION>Controls the printing of information on subspace diagonalization internal loop.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DAVIDSON</NAME>
+ <DESCRIPTION>Controls the printing of information on Davidson iterations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOCALIZE</NAME>
+ <DESCRIPTION>Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&LOCALIZE T</USAGE>
+ <DESCRIPTION>controls the activation of the MOS localization procedure</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 2000</USAGE>
+ <DESCRIPTION>Maximum number of iterations used for localization methods</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_CRAZY_ANGLE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_CRAZY_ANGLE 0.1</USAGE>
+ <DESCRIPTION>Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_SCALE 0.9</USAGE>
+ <DESCRIPTION>scale angles</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_USE_DIAG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_USE_DIAG</USAGE>
+ <DESCRIPTION>Use diagonalization (slow) or pade based calculation of matrix exponentials.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_HISTORY</USAGE>
+ <DESCRIPTION>Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OCCUPATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OCCUPATION 1.E-5</USAGE>
+ <DESCRIPTION>Tolerance in the occupation number to select only fully occupied orbitals for the rotation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUT_ITER_EACH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUT_ITER_EACH 100</USAGE>
+ <DESCRIPTION>Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LOCALIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LOCALIZATION 1.0E-2</USAGE>
+ <DESCRIPTION>Tolerance used in the convergence criterium of the localization methods.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_OR_MAX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPREADMIN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPREADMAX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_OR_MAX (SPREADMIN|SPREADMAX)</USAGE>
+ <DESCRIPTION>Requires the maximization of the spread of the wfn</DESCRIPTION>
+ <DEFAULT_VALUE>SPREADMIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No localization is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>JACOBI</NAME>
+ <DESCRIPTION>Using 2 x 2 rotations of the orbitals, slow but robust</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CRAZY</NAME>
+ <DESCRIPTION>A new fast method is applied, might be slightly less robust than jacobi, but usually much faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>L1SD</NAME>
+ <DESCRIPTION>Steepest descent minimization of an approximate l1 norm</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Using a direct minimisation approach</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)</USAGE>
+ <DESCRIPTION>Method of optimization if any</DESCRIPTION>
+ <DEFAULT_VALUE>JACOBI</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JACOBI_FALLBACK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JACOBI_FALLBACK</USAGE>
+ <DESCRIPTION>Use Jacobi method in case no convergence was achieved by using the crazy rotations method.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART</USAGE>
+ <DESCRIPTION>Restart the localization from a set of orbitals read from a localization restart file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCHOMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCHOMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for occupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCLUMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCLUMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPERATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BERRY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BOYS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PIPEK</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPERATOR (BERRY|BOYS|PIPEK)</USAGE>
+ <DESCRIPTION>Type of opertator which defines the spread functional</DESCRIPTION>
+ <DEFAULT_VALUE>BERRY</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST_UNOCCUPIED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATES</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNOCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATES (HOMO|LUMO|ALL)</USAGE>
+ <DESCRIPTION>Which states to localize, LUMO up to now only available in GPW</DESCRIPTION>
+ <DEFAULT_VALUE>OCCUPIED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE> ENERGY_RANGE lower_bound {real}, higher_bound {real}</USAGE>
+ <DESCRIPTION>Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all printing options related to the Wannier centers and properties computed with Wannier centers.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CENTERS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IONS+CENTERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IONS+CENTERS</USAGE>
+ <DESCRIPTION>prints out the wannier centers together with the particles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file when IONS+CENTERS is enabled.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_SPREADS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOC_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of restart file for localized MOS</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_DIPOLE</NAME>
+ <DESCRIPTION>Section controlling the calculation of TOTAL_DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_DIPOLES</NAME>
+ <DESCRIPTION>Section controlling the calculation of MOLECULAR_DIPOLES. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>printing of information during the core-level spectroscopy simulation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CENTERS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IONS+CENTERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IONS+CENTERS</USAGE>
+ <DESCRIPTION>prints out the wannier centers together with the particles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file when IONS+CENTERS is enabled.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_SPREADS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOC_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of restart file for localized MOS</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ITERATION_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic iteration information during the xas scf.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TIME_CUMUL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated switches the printing of timings to cumulative (over the scf).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic iteration information in CLS</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XES_SPECTRUM</NAME>
+ <DESCRIPTION>Controls the dumping of the CLS output files containing the emission spectra</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XAS_SPECTRUM</NAME>
+ <DESCRIPTION>Controls the dumping of the CLS output files containing the absorption spectra</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of MO restart file during the scfof a Core-Level-Spectroscopy calculation. For each new excited atom,one different restart file is dumped. These restart files should beemployed only to restart the same type of CLS calculation, i.e. with the same core potential.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CLS_FUNCTION_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the relaxed orbitals</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOCALIZE</NAME>
+ <DESCRIPTION>Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&LOCALIZE T</USAGE>
+ <DESCRIPTION>controls the activation of the MOS localization procedure</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 2000</USAGE>
+ <DESCRIPTION>Maximum number of iterations used for localization methods</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_CRAZY_ANGLE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_CRAZY_ANGLE 0.1</USAGE>
+ <DESCRIPTION>Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_SCALE 0.9</USAGE>
+ <DESCRIPTION>scale angles</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_USE_DIAG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_USE_DIAG</USAGE>
+ <DESCRIPTION>Use diagonalization (slow) or pade based calculation of matrix exponentials.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_HISTORY</USAGE>
+ <DESCRIPTION>Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OCCUPATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OCCUPATION 1.E-5</USAGE>
+ <DESCRIPTION>Tolerance in the occupation number to select only fully occupied orbitals for the rotation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUT_ITER_EACH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUT_ITER_EACH 100</USAGE>
+ <DESCRIPTION>Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LOCALIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LOCALIZATION 1.0E-2</USAGE>
+ <DESCRIPTION>Tolerance used in the convergence criterium of the localization methods.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_OR_MAX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPREADMIN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPREADMAX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_OR_MAX (SPREADMIN|SPREADMAX)</USAGE>
+ <DESCRIPTION>Requires the maximization of the spread of the wfn</DESCRIPTION>
+ <DEFAULT_VALUE>SPREADMIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No localization is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>JACOBI</NAME>
+ <DESCRIPTION>Using 2 x 2 rotations of the orbitals, slow but robust</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CRAZY</NAME>
+ <DESCRIPTION>A new fast method is applied, might be slightly less robust than jacobi, but usually much faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>L1SD</NAME>
+ <DESCRIPTION>Steepest descent minimization of an approximate l1 norm</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Using a direct minimisation approach</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)</USAGE>
+ <DESCRIPTION>Method of optimization if any</DESCRIPTION>
+ <DEFAULT_VALUE>JACOBI</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JACOBI_FALLBACK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JACOBI_FALLBACK</USAGE>
+ <DESCRIPTION>Use Jacobi method in case no convergence was achieved by using the crazy rotations method.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART</USAGE>
+ <DESCRIPTION>Restart the localization from a set of orbitals read from a localization restart file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCHOMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCHOMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for occupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCLUMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCLUMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPERATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BERRY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BOYS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PIPEK</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPERATOR (BERRY|BOYS|PIPEK)</USAGE>
+ <DESCRIPTION>Type of opertator which defines the spread functional</DESCRIPTION>
+ <DEFAULT_VALUE>BERRY</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST_UNOCCUPIED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATES</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNOCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATES (HOMO|LUMO|ALL)</USAGE>
+ <DESCRIPTION>Which states to localize, LUMO up to now only available in GPW</DESCRIPTION>
+ <DEFAULT_VALUE>OCCUPIED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE> ENERGY_RANGE lower_bound {real}, higher_bound {real}</USAGE>
+ <DESCRIPTION>Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all printing options related to the Wannier centers and properties computed with Wannier centers.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CENTERS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IONS+CENTERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IONS+CENTERS</USAGE>
+ <DESCRIPTION>prints out the wannier centers together with the particles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file when IONS+CENTERS is enabled.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_SPREADS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOC_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of restart file for localized MOS</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_DIPOLE</NAME>
+ <DESCRIPTION>Section controlling the calculation of TOTAL_DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_DIPOLES</NAME>
+ <DESCRIPTION>Section controlling the calculation of MOLECULAR_DIPOLES. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>REAL_TIME_PROPAGATION</NAME>
+ <DESCRIPTION>Parameters needed to set up the real time propagation for the electron dynamics</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Kunert2003</NAME>
+ <NUMBER>98</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 10</USAGE>
+ <DESCRIPTION>Maximal number of iterations for the self consistent propagator loop.</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_ITER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ITER 1.0E-5</USAGE>
+ <DESCRIPTION>Convergence criterium for the self consistent propagator loop.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ASPC_ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ASPC_ORDER 3</USAGE>
+ <DESCRIPTION>Speciefies how many steps will be used for extrapolation. One will be always used which is means X(t+dt)=X(t)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAT_EXP</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>TAYLOR</NAME>
+ <DESCRIPTION>exponential is evaluated using scaling and squaring in combination with a taylor expansion of the exponential.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>uses scaling and squaring together with the pade approximation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ARNOLDI</NAME>
+ <DESCRIPTION>uses arnoldi subspace algorithm to compute exp(H)*MO directly, can't be used in combination with Crank Nicholson or density propagation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BCH</NAME>
+ <DESCRIPTION>Uses a Baker-Campbell-Hausdorff expansion to propagate the density matrix, only works for density propagation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAT_EXP TAYLOR</USAGE>
+ <DESCRIPTION>Which method should be used to calculate the exponential in the propagator. For Ehrenfest MD only the Taylor method works, for real time propagation diagonalization works as well.</DESCRIPTION>
+ <DEFAULT_VALUE>ARNOLDI</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_PROPAGATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DENSITY_PROPAGATION .TRUE.</USAGE>
+ <DESCRIPTION>The density matrix is propagated instead of the molecular orbitals. This allows for a linear scaling simulation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SC_CHECK_START</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SC_CHECK_START 3</USAGE>
+ <DESCRIPTION>Speciefies how many iteration steps will be done without a check for self consistency. Can save some time in big calculations.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXP_ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXP_ACCURACY 1.0E-6</USAGE>
+ <DESCRIPTION>Accuracy for the taylor and pade approximation. This is only an upper bound bound since the norm used for the guess is an upper bound for the needed one.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-09</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROPAGATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ETRS</NAME>
+ <DESCRIPTION>enforced time reversible symmetry</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CN</NAME>
+ <DESCRIPTION>Crank Nicholson propagator</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EM</NAME>
+ <DESCRIPTION>Exponential midpoint propagator</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROPAGATOR ETRS</USAGE>
+ <DESCRIPTION>Which propagator should be used for the orbitals</DESCRIPTION>
+ <DEFAULT_VALUE>ETRS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_WFN</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SCF_WFN</NAME>
+ <DESCRIPTION>An SCF run is performed to get the initial state.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTART_WFN</NAME>
+ <DESCRIPTION>A wavefunction from a previous scf is propageted. Especially useful, if electronic constraints or restraints are used in the previous calculation, since these do not work in the rtp scheme.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RT_RESTART</NAME>
+ <DESCRIPTION>use the wavefunction of a real time propagation/ehrenfest run</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_WFN SCF_WFN</USAGE>
+ <DESCRIPTION>Controls the initial WFN used for propagation.</DESCRIPTION>
+ <DEFAULT_VALUE>SCF_WFN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPLY_DELTA_PULSE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>APPLY_DELTA_PULSE</USAGE>
+ <DESCRIPTION>Applies a delta kick to the initial wfn (only RTP for now - the EMD case is not yet implemented).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC</USAGE>
+ <DESCRIPTION>Apply a delta-kick that is compatible with periodic boundary conditions for any value of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of the initial wfn. Note that the pulse is only applied when INITIAL_WFN is set to SCF_WFN, and not for restarts (RT_RESTART).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_PULSE_DIRECTION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_PULSE_DIRECTION 1 1 1</USAGE>
+ <DESCRIPTION>Direction of the applied electric field. The k vector is given as 2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with the unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell [1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.</DESCRIPTION>
+ <DEFAULT_VALUE>1 0 0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_PULSE_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_PULSE_SCALE 0.01</USAGE>
+ <DESCRIPTION>Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no longer being periodic with the unit cell. The norm of k is the strength of the applied electric field in atomic units.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HFX_BALANCE_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HFX_BALANCE_IN_CORE</USAGE>
+ <DESCRIPTION>If HFX is used, this keyword forces a redistribution/recalculation of the integrals, balanced with respect to the in core steps.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_IDEMPOTENCY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_IDEMPOTENCY</USAGE>
+ <DESCRIPTION>Calculates the idempotency. Costs some performance. Is for free if McWeeny is used</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHONORMAL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORTHONORMAL</USAGE>
+ <DESCRIPTION>Performs rtp in the orthonormal basis, currently only works with density propagation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WRITE_RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WRITE_RESTART</USAGE>
+ <DESCRIPTION>For density propagation. It writes out the density matrix after each step</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MCWEENY_MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MCWEENY_MAX_ITER 2</USAGE>
+ <DESCRIPTION>Determines the maximum amount of McWeeny steps used after each converged step in density propagation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY_REFINEMENT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY_REFINEMENT</USAGE>
+ <DESCRIPTION>If using density propagation some parts should be calculated with a higher accuracy than the rest to reduce numerical noise. This factor determines by how much the filtering threshold is reduced for these calculations.</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MCWEENY_EPS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MCWEENY_EPS 0.00001</USAGE>
+ <DESCRIPTION>Threshold after which McWeeny is terminated</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options for an RTP runs</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing within real time propagation and Eherenfest dynamics</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of the MO restart file during rtp.By default keeps a short history of three restarts.See also RESTART_HISTORY</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART_HISTORY</NAME>
+ <DESCRIPTION>Dumps unique MO restart files during the run keeping all of them.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>500</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in DFT code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the banner of the MM program</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KINETIC_ENERGY</NAME>
+ <DESCRIPTION>Controls the printing of the kinetic energy</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DERIVATIVES</NAME>
+ <DESCRIPTION>Print all derivatives after the DFT calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIGITS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of digits used to print derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Controls the printing of the neighbor lists</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_ORB</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital orbital neighbor lists, i.e. the overlap neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_AUX_FIT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital orbital neighbor lists wavefunction fitting basis, i.e. the overlap neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_AUX_FIT_VS_ORB</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital orbital mixed neighbor lists of wavefunction fitting basis, and the orbital basis, i.e. the overlap neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_SCP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the vdW SCP neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_VDW</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the vdW neighbor lists (from DFT, DFTB, SE), i.e. the dispersion neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_CN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the neighbor lists used for coordination numbers in vdW DFT-D3</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAC_AE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital nuclear attraction neighbor lists (erfc potential)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAC_PPL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital GTH-PPL neighbor lists (local part of the Goedecker-Teter-Hutter pseudo potentials)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAP_PPNL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital GTH-PPNL neighbor lists (non-local part of theGoedecker-Teter-Hutter pseudo potentials)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAP_OCE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the orbital PAW-projector neighbor lists (only GAPW)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_SE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the two-center neighbor lists for Coulomb type interactions in NDDO</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_LRC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the long-range SE correction neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_TBE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of the DFTB Ewald neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAB_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of core interaction neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SOO_LIST</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of RI orbital-orbital neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIP_LIST</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of RI basis-projector interaction neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SUBCELL</NAME>
+ <DESCRIPTION>Activates the printing of the subcells used for thegeneration of neighbor lists.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>AO_MATRICES</NAME>
+ <DESCRIPTION>Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_HAMILTONIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the hamiltonian matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the density (P) matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KINETIC_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the kinetic energy matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KOHN_SHAM_MATRIX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the kohn-sham matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MATRIX_VXC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated compute and print the matrix of the exchange and correlation potential.Only the GGA part for GPW is printed</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORTHO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the orthogonalization matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OVERLAP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the overlap matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FERMI_CONTACT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the Fermi contact matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EFG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the electric field gradient matrices</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the potential energy matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCE_HARD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the OCE HARD matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCE_SOFT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the OCE SOFT matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">W_MATRIX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the w matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">W_MATRIX_AUX_FIT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the w matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DERIVATIVES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of derivatives (for the matrixes that support this)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO</NAME>
+ <DESCRIPTION>Controls the printing of the molecular orbitals.Note that this is only functional with diagonalization based methods, in particular not with OT (see MO_CUBES)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CARTESIAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the mo in the cartesian basis</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EIGENVALUES</NAME>
+ <NAME type="alias">EIGVALS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the eigenvalues of the mos</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EIGENVECTORS</NAME>
+ <NAME type="alias">EIGVECS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the eigenvectors of the mos</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OCCUPATION_NUMBERS</NAME>
+ <NAME type="alias">OCCNUMS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the occupation numbers of the mos</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIGITS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of digits used to print the MO eigenvalues and occupation numbers</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MO_INDEX_RANGE</NAME>
+ <NAME type="alias">MO_RANGE</NAME>
+ <NAME type="alias">RANGE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MO_INDEX_RANGE 10 15</USAGE>
+ <DESCRIPTION>Allows to print only a subset of the MO eigenvectors or eigenvalues. The indices of the first and the last MO have to be specified</DESCRIPTION>
+ <DEFAULT_VALUE>0 0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MO_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cubes of the molecular orbitals.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WRITE_CUBE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NLUMO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the number of lumosthat are printed and dumped as a cube (-1=all)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NHOMO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the number of homos that dumped as a cube (-1=all), eigenvalues are always all dumped</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STM</NAME>
+ <DESCRIPTION>Controls the printing of cubes for the generation of STM images.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NLUMO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the number of additional lumos that are computed to be able to reproduce STM images obtained from positive bias (imaging unoccupied states)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIAS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Bias energy for scanning tunneling microscopy (STM) image generation.Orbital densities are summed according to the bias energy.For negative values, states in the range ]EF+bias,EF] are summed,While positive values sum states in the range [EF,EF+bias[.If postive biases are used, sufficiently many unoccupied stated (see ADDED_MOS and NLUMO ) should be computed.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">TH_TORB</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>S</NAME>
+ <DESCRIPTION>s orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PX</NAME>
+ <DESCRIPTION>px orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PY</NAME>
+ <DESCRIPTION>py orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PZ</NAME>
+ <DESCRIPTION>pz orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DXY</NAME>
+ <DESCRIPTION>dxy orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DYZ</NAME>
+ <DESCRIPTION>dyz orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DZX</NAME>
+ <DESCRIPTION>dzx orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DX2</NAME>
+ <DESCRIPTION>x^2 orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DY2</NAME>
+ <DESCRIPTION>y^2 orbital</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DZ2</NAME>
+ <DESCRIPTION>z^2 orbital</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TH_TORB s dz2</USAGE>
+ <DESCRIPTION>Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images</DESCRIPTION>
+ <DEFAULT_VALUE>S</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REF_ENERGY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>By default the reference energy is the Fermi energy. In order to compare with STS experiments, where specific energy ranges are addressed, here one can set a different reference energy. The energy range is anyway controlled by the BIAS</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WFN_MIX</NAME>
+ <DESCRIPTION>A section that allows manipulation of the MO coeffs, e.g. for changing a ground state into an excited state.Starting from a copy of the original MOs, changes can be madeby adding linear combinations of HOMO/LUMO of the original MOs to the result MOs</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OVERWRITE_MOS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the keyword is active molecular orbitals in memory will be replaced by the mixed wfn. In combination with RTP or EMD no restart will be required to use the mixed wfn.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>UPDATE</NAME>
+ <DESCRIPTION>update a result MO with with a linear combination of of original MOs. This section can be repeated to build arbitrary linear combinations using repeatedly y=a*y+b*x.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESULT_MO_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESULT_MO_INDEX 1</USAGE>
+ <DESCRIPTION>Index of the MO (y) to be modified. Counting down in energy with HOMO=1</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESULT_MARKED_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORIG_MARKED_STATE 1</USAGE>
+ <DESCRIPTION>Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESULT_SPIN_INDEX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALPHA</NAME>
+ <DESCRIPTION>Majority spin</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BETA</NAME>
+ <DESCRIPTION>Minority spin</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Spin of the MO (y) to be modified.</DESCRIPTION>
+ <DEFAULT_VALUE>ALPHA</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESULT_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESULT_SCALE 0.0</USAGE>
+ <DESCRIPTION>Scaling factor of the result variable (a).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORIG_MO_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORIG_MO_INDEX 1</USAGE>
+ <DESCRIPTION>Index of the original MO (x). Counting down in energy with HOMO=1 or up from LUMO=1, depending on ORIG_IS_VIRTUAL.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORIG_MARKED_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORIG_MARKED_STATE 1</USAGE>
+ <DESCRIPTION>Specifies the MO according to the marks set in MOLECULAR_STATES. The value corresponds to the repetition of MARK_STATES in MOLECULAR_STATES</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORIG_SPIN_INDEX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALPHA</NAME>
+ <DESCRIPTION>Majority spin</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BETA</NAME>
+ <DESCRIPTION>Minority spin</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Spin of the MO (x) to be modified.</DESCRIPTION>
+ <DEFAULT_VALUE>ALPHA</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORIG_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORIG_SCALE 0.0</USAGE>
+ <DESCRIPTION>Scaling factor of the result variable (b).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORIG_IS_VIRTUAL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORIG_IS_VIRTUAL</USAGE>
+ <DESCRIPTION>The original MO (x) is a LUMO.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GAPW</NAME>
+ <DESCRIPTION>Controls the printing of some gapw related information (debug).</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROJECTORS</NAME>
+ <DESCRIPTION>If the printkey is activated controls if information on the projectors is printed.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RHO0_INFORMATION</NAME>
+ <DESCRIPTION>If the printkey is activated controls if information on rho0 is printed.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DFT_CONTROL_PARAMETERS</NAME>
+ <DESCRIPTION>Controls the printing of dft control parameters.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KPOINTS</NAME>
+ <DESCRIPTION>Controls the printing of kpoint information.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>E_DENSITY_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of cube files with the electronic density and, for LSD calculations, the spin density</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TOTAL_DENSITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TOTAL_DENSITY {logical}</USAGE>
+ <DESCRIPTION>Print the total electronic density in the case of a GAPW run. This keyword has only an effect, if PAW atoms are present. The default is to print only the soft part of the electronic density and to ignore the hard part. NOTE: The total density in real space might exhibit unphysical features like spikes due to the finite and thus truncated g vector expansion</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XRD_INTERFACE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>It activates the print out of exponents and coefficients for the Gaussian expansion of the core densities, based on atom calculations for each kind. The resulting core dansities are needed to compute the form factors. If GAPW the local densities are also given in terms of a Gaussian expansion, by fitting the difference between local-fhard and local-soft density for each atom. In this case the keyword TOTAL_DENSITY is set to FALSE</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGAUSS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGAUSS 10</USAGE>
+ <DESCRIPTION>Number of Gaussian functions used in the expansion of atomic (core) density</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOT_DENSITY_CUBE</NAME>
+ <DESCRIPTION>Controls printing of cube files with the total density (electrons+atomic core). Note that the value of the total density is positive where the electron density dominates and negative where the core is.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>V_HARTREE_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of a cube file with eletrostatic potential generated by the total density (electrons+ions). It is valid only for QS with GPW formalism .</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXTERNAL_POTENTIAL_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of a cube file with external potential from the DFT%EXTERNAL_POTENTIAL section only.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>V_XC_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of a cube file with xc potential generated by the ZMP method (for the moment). It is valid only for QS with GPW formalism .</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EFIELD_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of cube files with electric field generated by the total density (electrons+ions). It is valid only for QS with GPW formalism .</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ELF_CUBE</NAME>
+ <DESCRIPTION>Controls printing of cube files with the electron localization function (ELF). Note that the value of ELF is defined between 0 and 1: Pauli kinetic energy density normalized by the kinetic energy density of a uniform el. gas of same density.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>density_cutoff 0.0001</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PDOS</NAME>
+ <DESCRIPTION>Print out the DOS projected per kind and per angular momentum</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMPONENTS</USAGE>
+ <DESCRIPTION>Print out pdos distinguishing all angular momentum components.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>APPEND</USAGE>
+ <DESCRIPTION>Append the pdos obtained at different iterations to the pdos output file.By defaut the file is overwritten</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NLUMO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NLUMO integer</USAGE>
+ <DESCRIPTION>Number of virtual orbitals to be added to the MO set (-1=all).
+CAUTION: Setting this value to be higher than the number of states present may cause a Cholesky error.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUT_EACH_MO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUT_EACH_MO integer</USAGE>
+ <DESCRIPTION>Output on the status of the calculation every OUT_EACH_MO states. If -1 no output</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LDOS</NAME>
+ <DESCRIPTION>Controls the printing of local PDOS, projected on subsets of atoms given through lists</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMPONENTS</USAGE>
+ <DESCRIPTION>Print out pdos distinguishing all angular momentum components.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of indexes of atoms where to project the DOS</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>R_LDOS</NAME>
+ <DESCRIPTION>Controls the printing of local PDOS, projected on 3D volume in real space, the volume is defined in terms of position with respect to atoms in the lists</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of indexes of atoms used to define the real space volume</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XRANGE -10.0 10.0</USAGE>
+ <DESCRIPTION>range of positions in Cartesian direction x: all grid points within this range from at least one atom of the list are considered</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">YRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>YRANGE -10.0 10.0</USAGE>
+ <DESCRIPTION>range of positions in Cartesian direction y: all grid points within this range from at least one atom of the list are considered</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ZRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ZRANGE -10.0 10.0</USAGE>
+ <DESCRIPTION>range of positions in Cartesian direction z: all grid points within this range from at least one atom of the list are considered</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only project states with the eigenvalues in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOMENTS</NAME>
+ <DESCRIPTION>Section controlling the calculation of MOMENTS. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MOMENT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MOMENT {integer}</USAGE>
+ <DESCRIPTION>Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAGNETIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAGNETIC yes</USAGE>
+ <DESCRIPTION>Calculate also magnetic moments, only implemented without periodic boundaries</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULLIKEN</NAME>
+ <DESCRIPTION>Controls the printing of the Mulliken (spin) population analysis</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_GOP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_GOP yes</USAGE>
+ <DESCRIPTION>Print the gross orbital populations (GOP) in addition to the gross atomic populations (GAP) and net charges</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_ALL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_ALL yes</USAGE>
+ <DESCRIPTION>Print all information including the full net AO and overlap population matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOWDIN</NAME>
+ <DESCRIPTION>Controls the printing of the Lowdin (spin) population analysis</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_GOP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_GOP yes</USAGE>
+ <DESCRIPTION>Print the orbital populations in addition to the atomic populations and net charges</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_ALL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_ALL yes</USAGE>
+ <DESCRIPTION>Print all information including the full symmetrically orthogonalised density matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HIRSCHFELD</NAME>
+ <DESCRIPTION>Controls the printing of the Hirschfeld (spin) population analysis</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SELF_CONSISTENT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SELF_CONSISTENT yes</USAGE>
+ <DESCRIPTION>Calculate charges from the Hirscheld-I (self_consistent) method. This scales only the full shape function, not the added charge as in the original scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHAPE_FUNCTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Single Gaussian with Colvalent radius</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITY</NAME>
+ <DESCRIPTION>Atomic density expanded in multiple Gaussians</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHAPE_FUNCTION {Gaussian,Density}</USAGE>
+ <DESCRIPTION>Type of shape function used for Hirschfeld partitioning.</DESCRIPTION>
+ <DEFAULT_VALUE>GAUSSIAN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_CHARGE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Use atomic core charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULLIKEN</NAME>
+ <DESCRIPTION>Calculate Mulliken charges</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_CHARGE {Atomic,Mulliken}</USAGE>
+ <DESCRIPTION>Charge of atomic partitioning function for Hirschfeld method.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XRAY_DIFFRACTION_SPECTRUM</NAME>
+ <DESCRIPTION>Calculate and print the coherent X-ray diffraction spectrum</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Krack2000</NAME>
+ <NUMBER>46</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Krack2002</NAME>
+ <NUMBER>45</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q_MAX</NAME>
+ <NAME type="alias">Q_MAXIMUM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Q_MAX {real}</USAGE>
+ <DESCRIPTION>Maximum Q value calculated for the spectrum</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Krack2000</NAME>
+ <NUMBER>46</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Krack2002</NAME>
+ <NUMBER>45</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ELECTRIC_FIELD_GRADIENT</NAME>
+ <DESCRIPTION>Calculate and print the electric field gradientsat atomic positions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERPOLATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERPOLATION {logical}</USAGE>
+ <DESCRIPTION>Use interpolation method from real space grid</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GSPACE_SMOOTHING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GSPACE_SMOOTHING cutoff {real}, width {real}</USAGE>
+ <DESCRIPTION>Use a G-space smoothing function</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00 -1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEBUG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEBUG {logical}</USAGE>
+ <DESCRIPTION>Print additional debug output</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BASIS_MOLOPT_QUANTITIES</NAME>
+ <DESCRIPTION>Print the two quantities needed in the basis molopt generation: total energy and condition number of the overlap matrix (S matrix)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HYPERFINE_COUPLING_TENSOR</NAME>
+ <DESCRIPTION>Calculate and print the EPR hyperfine coupling tensor at atomic positions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERACTION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERACTION_RADIUS radius {real}</USAGE>
+ <DESCRIPTION>Radius of interaction for EPR hyperfine tensor calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPTIMIZE_GEMINALS</NAME>
+ <DESCRIPTION>Optimize the parameters of the geminal basis set</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POWELL</NAME>
+ <DESCRIPTION>Section defines basic parameters for Powell optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY 0.00001</USAGE>
+ <DESCRIPTION>Final accuracy requested in optimization (RHOEND)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE 0.005</USAGE>
+ <DESCRIPTION>Initial step size for search algorithm (RHOBEG)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FUN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FUN 1000</USAGE>
+ <DESCRIPTION>Maximum number of function evaluations</DESCRIPTION>
+ <DEFAULT_VALUE>5000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_VIRTUAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_VIRTUAL 1.0</USAGE>
+ <DESCRIPTION>Weight for virtual states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_SEMICORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_SEMICORE 1.0</USAGE>
+ <DESCRIPTION>Weight for semi core states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_VALENCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_VALENCE 1.0</USAGE>
+ <DESCRIPTION>Weight for valence states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_NODE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_NODE 1.0</USAGE>
+ <DESCRIPTION>Weight for node mismatch in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_ELECTRON_CONFIGURATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...</USAGE>
+ <DESCRIPTION>Weight for different electronic states in optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_METHOD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_METHOD 1.0 0.1 ...</USAGE>
+ <DESCRIPTION>Weight for different methods in optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_VIRTUAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_VIRTUAL 0.0001</USAGE>
+ <DESCRIPTION>Target accuracy for virtual state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_VALENCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_VALENCE 0.0001</USAGE>
+ <DESCRIPTION>Target accuracy for valence state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_SEMICORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_SEMICORE 0.01</USAGE>
+ <DESCRIPTION>Target accuracy for semicore state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_PSIR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_PSIR0 0.01</USAGE>
+ <DESCRIPTION>Weight for the wavefunctions at r=0 (only occupied states)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCOV_MULTIPLICATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCOV_MULTIPLICATION 1.10</USAGE>
+ <DESCRIPTION>Multiply Rcov integration limit for charge conservation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPTIMIZE_LRI_BASIS</NAME>
+ <DESCRIPTION>Optimize the exponents of the LRI basis set</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>OPTIMIZED_LRI_BASIS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PLUS_U</NAME>
+ <DESCRIPTION>Controls the printing for the DFT+U methods</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Dudarev1997</NAME>
+ <NUMBER>80</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Dudarev1998</NAME>
+ <NUMBER>81</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Dudarev1997</NAME>
+ <NUMBER>80</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Dudarev1998</NAME>
+ <NUMBER>81</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SCCS</NAME>
+ <DESCRIPTION>Controls the printing for the SCCS models</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DENSITY_GRADIENT</NAME>
+ <DESCRIPTION>Controls the printing of the cube files with the norm of the density gradient |∇ρ| used by the SCCS model.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIELECTRIC_FUNCTION</NAME>
+ <DESCRIPTION>Controls the printing of the cube files with the dielectric function used by the SCCS model. This function determines the cavity formed by a solute in a solvent and thus it can be used for the visualisaton of the cavity.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POLARISATION_POTENTIAL</NAME>
+ <DESCRIPTION>Controls the printing of the cube files with the polarisation potential φ<sup>pol</sup> used by the SCCS model with total potential φ<sup>tot</sup> = φ<sup>sol</sup> + φ<sup>pol</sup></DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SCCS</NAME>
+ <DESCRIPTION>Define the parameters for self-consistent continuum solvation (SCCS) model</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&SCCS ON</USAGE>
+ <DESCRIPTION>Controls the activation of the SCCS section</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Solvent specific tunable parameter for the calculation of the repulsion term <i>G<sup>rep</sup> = α S</i> where <i>S</i> is the (quantum) surface of the cavity</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>mN*m^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Solvent specific tunable parameter for the calculation of the dispersion term <i>G<sup>dis</sup> = β V</i> where <i>V</i> is the (quantum) volume of the cavity</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>GPa</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Numerical increment for the calculation of the (quantum) surface of the solute cavity</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DERIVATIVE_METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FFT</NAME>
+ <DESCRIPTION>Fast Fourier transformation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CD3</NAME>
+ <DESCRIPTION>3-point stencil central differences</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CD5</NAME>
+ <DESCRIPTION>5-point stencil central differences</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CD7</NAME>
+ <DESCRIPTION>7-point stencil central differences</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DERIVATIVE_METHOD cd5</USAGE>
+ <DESCRIPTION>Method for the calculation of the numerical derivatives on the real-space grids</DESCRIPTION>
+ <DEFAULT_VALUE>FFT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIELECTRIC_CONSTANT</NAME>
+ <NAME type="alias">EPSILON_SOLVENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIELECTRIC_CONSTANT 78.36</USAGE>
+ <DESCRIPTION>Dielectric constant of the solvent</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCCS</NAME>
+ <NAME type="alias">EPS_ITER</NAME>
+ <NAME type="alias">TAU_POL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_ITER 1.0E-7</USAGE>
+ <DESCRIPTION>Tolerance for the convergence of the polarisation density, i.e. requested accuracy for the SCCS iteration cycle</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.0E-2</USAGE>
+ <DESCRIPTION>The SCCS iteration cycle is activated only if the SCF iteration cycle is converged to this threshold value</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <NAME type="alias">SURFACE_TENSION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Surface tension of the solvent used for the calculation of the cavitation term <i>G<sup>cav</sup> = γ S</i> where <i>S</i> is the (quantum) surface of the cavity</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>mN*m^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of SCCS iteration steps performed to converge within the given tolerance</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ANDREUSSI</NAME>
+ <DESCRIPTION>Smoothing function proposed by Andreussi et al.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FATTEBERT-GYGI</NAME>
+ <DESCRIPTION>Smoothing function proposed by Fattebert and Gygi</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD Fattebert-Gygi</USAGE>
+ <DESCRIPTION>Method used for the smoothing of the dielectric function</DESCRIPTION>
+ <DEFAULT_VALUE>ANDREUSSI</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIXING</NAME>
+ <NAME type="alias">ETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIXING 0.2</USAGE>
+ <DESCRIPTION>Mixing parameter (Hartree damping) employed during the iteration procedure</DESCRIPTION>
+ <DEFAULT_VALUE>6.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ANDREUSSI</NAME>
+ <DESCRIPTION>Define the parameters of the dielectric smoothing function proposed by Andreussi et al.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Andreussi2012</NAME>
+ <NUMBER>128</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO_MAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RHO_MAX 0.01</USAGE>
+ <DESCRIPTION>Maximum density value used for the smoothing of the dielectric function</DESCRIPTION>
+ <DEFAULT_VALUE>3.50000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RHO_MIN 0.0003</USAGE>
+ <DESCRIPTION>Minimum density value used for the smoothing of the dielectric function</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FATTEBERT-GYGI</NAME>
+ <DESCRIPTION>Define the parameters of the dielectric smoothing function proposed by Fattebert and Gygi</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Fattebert2002</NAME>
+ <NUMBER>127</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 1.3</USAGE>
+ <DESCRIPTION>Parameter β changes the width of the interface solute-solvent</DESCRIPTION>
+ <DEFAULT_VALUE>1.70000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO_ZERO</NAME>
+ <NAME type="alias">RHO0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RHO_ZERO 0.0004</USAGE>
+ <DESCRIPTION>Parameter ρ<sub>0</sub> defines the critical density in the middle of the interface solute-solvent</DESCRIPTION>
+ <DEFAULT_VALUE>6.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MM</NAME>
+ <DESCRIPTION>This section contains all information to run a MM calculation.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FORCEFIELD</NAME>
+ <DESCRIPTION>Section specifying information regarding how to set up properly a force_field for the classical calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARMTYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>Provides force field parameters through the input file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHM</NAME>
+ <DESCRIPTION>Provides force field parameters through an external file with CHARMM format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Provides force field parameters through an external file with GROMOS 87 format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Provides force field parameters through an external file with GROMOS 96 format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Provides force field parameters through an external file with AMBER format (from v.8 on)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARMTYPE {OFF,CHM,G87,G96}</USAGE>
+ <DESCRIPTION>Define the kind of torsion potential</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARM_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARM_FILE_NAME {FILENAME}</USAGE>
+ <DESCRIPTION>Specifies the filename that contains the parameters of the FF.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VDW_SCALE14</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VDW_SCALE14 1.0</USAGE>
+ <DESCRIPTION>Scaling factor for the VDW 1-4</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EI_SCALE14</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EI_SCALE14 1.0</USAGE>
+ <DESCRIPTION>Scaling factor for the electrostatics 1-4</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT_CUTOFF</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT_CUTOFF <LOGICAL></USAGE>
+ <DESCRIPTION>Add a constant energy shift to the real-space non-bonding interactions (both Van der Waals and electrostatic) such that the energy at the cutoff radius is zero. This makes the non-bonding interactions continuous at the cutoff.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_NONBONDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_NONBONDED T</USAGE>
+ <DESCRIPTION>Controls the computation of all the real-sapce (short-range) nonbonded interactions. This also includes the real-space corrections for excluded or scaled 1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created and all interactions that depend on them are not computed.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IGNORE_MISSING_CRITICAL_PARAMS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IGNORE_MISSING_BOND_PARAMS T</USAGE>
+ <DESCRIPTION>Do not abort when critical force-field parameters are missing. CP2K will run as if the terms containing the missing parameters are zero.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_POTENTIAL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_POTENTIAL T</USAGE>
+ <DESCRIPTION>Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ZBL_SCATTERING</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ZBL_SCATTERING T</USAGE>
+ <DESCRIPTION>A short range repulsive potential is added, to simulate collisions and scattering.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>SPLINE</NAME>
+ <DESCRIPTION>specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0_NB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0_NB <REAL></USAGE>
+ <DESCRIPTION>Specify the minimum value of the distance interval that brackets the value of emax_spline.</DESCRIPTION>
+ <DEFAULT_VALUE>4.76259488E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT_NB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT_NB {real}</USAGE>
+ <DESCRIPTION>Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EMAX_SPLINE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EMAX_SPLINE <REAL></USAGE>
+ <DESCRIPTION>Specify the maximum value of the potential up to which splines will be constructed</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EMAX_ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EMAX_ACCURACY <REAL></USAGE>
+ <DESCRIPTION>Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the requested accuracy</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SPLINE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SPLINE <REAL></USAGE>
+ <DESCRIPTION>Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the analytically evaluated one)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPOINTS 1024</USAGE>
+ <DESCRIPTION>Override the default search for an accurate spline by specifying a fixed number of spline points.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIQUE_SPLINE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIQUE_SPLINE <LOGICAL></USAGE>
+ <DESCRIPTION>For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NONBONDED</NAME>
+ <DESCRIPTION>This section specifies the input parameters for NON-BONDED interactions.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LENNARD-JONES</NAME>
+ <DESCRIPTION>This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSILON {real}</USAGE>
+ <DESCRIPTION>Defines the EPSILON parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Defines the SIGMA parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WILLIAMS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>EAM</NAME>
+ <DESCRIPTION>This section specifies the input parameters for EAM potential type.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>FOILES1986</NAME>
+ <NUMBER>4</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARM_FILE_NAME</NAME>
+ <NAME type="alias">PARMFILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARM_FILE_NAME {FILENAME}</USAGE>
+ <DESCRIPTION>Specifies the filename that contains the tabulated EAM potential. File structure: the first line of the potential file contains a title. The second line contains: atomic number, mass and lattice constant. These information are parsed but not used in CP2K. The third line contains: dr: increment of r for the tabulated values of density and phi (assuming r starts in 0) [angstrom]; drho: increment of density for the tabulated values of the embedding function (assuming rho starts in 0) [au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in tabulated. Follow in order npoints lines for rho [au_c] and its derivative [au_c*angstrom^-1]; npoints lines for PHI [ev] and its derivative [ev*angstrom^-1] and npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1].</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QUIP</NAME>
+ <DESCRIPTION>This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like accuracy. Requires linking with quip library from <a href="http://www.libatoms.org" target="_blank">http://www.libatoms.org</a> .</DESCRIPTION>
+ <REFERENCE>
+ <NAME>QUIP2014</NAME>
+ <NUMBER>5</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the QUIP potential. For more than 2 elements, &QUIP section must be repeated until each element has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARM_FILE_NAME</NAME>
+ <NAME type="alias">PARMFILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARM_FILE_NAME {FILENAME}</USAGE>
+ <DESCRIPTION>Specifies the filename that contains the QUIP potential.</DESCRIPTION>
+ <DEFAULT_VALUE>quip_params.xml</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_ARGS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_ARGS</USAGE>
+ <DESCRIPTION>Specifies the potential initialization arguments for the QUIP potential. If blank (default) first potential defined in QUIP parameter file will be used.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALC_ARGS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALC_ARGS</USAGE>
+ <DESCRIPTION>Specifies the potential calculation arguments for the QUIP potential.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GOODWIN</NAME>
+ <DESCRIPTION>This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VR0 {real}</USAGE>
+ <DESCRIPTION>Defines the VR0 parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">DC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DC {real}</USAGE>
+ <DESCRIPTION>Defines the DC parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>M {real}</USAGE>
+ <DESCRIPTION>Defines the M parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MC {real}</USAGE>
+ <DESCRIPTION>Defines the MC parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>IPBV</NAME>
+ <DESCRIPTION>This section specifies the input parameters for IPBV potential type.Functional form: Implicit table function.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the IPBV nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the IPBV potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BMHFT</NAME>
+ <DESCRIPTION>This section specifies the input parameters for BMHFT potential type.Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8.Values available inside cp2k only for the Na/Cl pair.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>FUMI1964</NAME>
+ <NUMBER>29</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>TOSI1964</NAME>
+ <NUMBER>30</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the BMHFT nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MAP_ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the kinds for which internally is defined the BMHFT nonbond potential at the moment only Na and Cl.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the BMHFT potential</DESCRIPTION>
+ <DEFAULT_VALUE>4.12758223E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^8*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BMHFTD</NAME>
+ <DESCRIPTION>This section specifies the input parameters for BMHFTD potential type.Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8.where f_order(r)=1-exp(-BD * r) * \sum_{k=0}^order (BD * r)^k / k! .(Tang-Toennies damping function)No values available inside cp2k.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>FUMI1964</NAME>
+ <NUMBER>29</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>TOSI1964</NAME>
+ <NUMBER>30</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the BMHFTD nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MAP_ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the kinds for which internally is defined the BMHFTD nonbond potential at the moment no species included.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the BMHFTD potential</DESCRIPTION>
+ <DEFAULT_VALUE>4.12758223E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the dispersion-damped Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the dispersion-damped Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the dispersion-damped Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the dispersion-damped Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^8*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORDER {integer}</USAGE>
+ <DESCRIPTION>Defines the order for this damping.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BUCK4RANGES</NAME>
+ <DESCRIPTION>This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:<ul><li>V(r) = A*EXP(-B*r) for r &#60; r<sub>1</sub></li><li>V(r) = Sum_n POLY1(n)*r<sup>n</sup> for r<sub>1</sub> ≤ r &#60; r<sub>2</sub></li><li>V(r) = Sum_n POLY2(n)*r<sup>n</sup> for r<sub>2</sub> ≤ r &#60; r<sub>3</sub></li><li>V(r) = -C/r<sup>6</sup> for r ≥ r<sub>3</sub></li></ul></DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Buckingham potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Buckingham potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Buckingham potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R1 {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the first range</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R2 {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the second range</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R3</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R3 {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the third range</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POLY1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POLY1 C1 C2 C3 ..</USAGE>
+ <DESCRIPTION>Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times.</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POLY2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POLY1 C1 C2 C3 ..</USAGE>
+ <DESCRIPTION>Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times.</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Buckingham potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BUCKMORSE</NAME>
+ <DESCRIPTION>This section specifies the input parameters for Buckingham plus Morse potential type Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Yamada2000</NAME>
+ <NUMBER>28</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">F0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>F0 {real}</USAGE>
+ <DESCRIPTION>Defines the f0 parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A1 {real}</USAGE>
+ <DESCRIPTION>Defines the A1 parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A2 {real}</USAGE>
+ <DESCRIPTION>Defines the A2 parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B1 {real}</USAGE>
+ <DESCRIPTION>Defines the B1 parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B2 {real}</USAGE>
+ <DESCRIPTION>Defines the B2 parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of Buckingham+Morse potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the amplitude for the Morse part</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Defines the equilibrium distance for the Morse part</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Beta {real}</USAGE>
+ <DESCRIPTION>Defines the width for the Morse part</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Buckingham potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GENPOT</NAME>
+ <DESCRIPTION>This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the generic potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION a*EXP(-b*x^2)/x+D*log10(x)</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variable of the functional form.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the generic potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>TERSOFF</NAME>
+ <DESCRIPTION>This section specifies the input parameters for Tersoff potential type.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>TERSOFF1988</NAME>
+ <NUMBER>31</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.83080000E+03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>4.71180000E+02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>lambda1 {real}</USAGE>
+ <DESCRIPTION>Defines the lambda1 parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>2.47990000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>lambda2 {real}</USAGE>
+ <DESCRIPTION>Defines the lambda2 parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.73220000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>alpha {real}</USAGE>
+ <DESCRIPTION>Defines the alpha parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>beta {real}</USAGE>
+ <DESCRIPTION>Defines the beta parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.09990000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n {real}</USAGE>
+ <DESCRIPTION>Defines the n parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>7.87340000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>c {real}</USAGE>
+ <DESCRIPTION>Defines the c parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00390000E+05</DEFAULT_VALUE>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>d {real}</USAGE>
+ <DESCRIPTION>Defines the d parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.62180000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">H</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>h {real}</USAGE>
+ <DESCRIPTION>Defines the h parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>-5.98260000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA3</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>lambda3 {real}</USAGE>
+ <DESCRIPTION>Defines the lambda3 parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.73220000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIGR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>bigR {real}</USAGE>
+ <DESCRIPTION>Defines the bigR parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>2.85000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIGD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>bigD {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of Tersoff potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the tersoff potential. This parameter is in principle already defined by the values of bigD and bigR. But it is necessary to define it when using the tersoff in conjuction with other potentials (for the same atomic pair) in order to have the same consistent definition of RCUT for all potentials.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SIEPMANN</NAME>
+ <DESCRIPTION>This section specifies the input parameters for the Siepmann-Sprik potential type. Consist of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be given via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>SIEPMANN1995</NAME>
+ <NUMBER>32</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>6.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>3.68838800E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">E</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>E {real}</USAGE>
+ <DESCRIPTION>Defines the E parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>9.06902500E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">F</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the F parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.33000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>beta {real}</USAGE>
+ <DESCRIPTION>Defines the beta parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of Siepmann potential</DESCRIPTION>
+ <DEFAULT_VALUE>3.20000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NONBONDED14</NAME>
+ <DESCRIPTION>This section specifies the input parameters for 1-4 NON-BONDED interactions.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LENNARD-JONES</NAME>
+ <DESCRIPTION>This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSILON {real}</USAGE>
+ <DESCRIPTION>Defines the EPSILON parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Defines the SIGMA parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WILLIAMS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GOODWIN</NAME>
+ <DESCRIPTION>This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VR0 {real}</USAGE>
+ <DESCRIPTION>Defines the VR0 parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">DC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DC {real}</USAGE>
+ <DESCRIPTION>Defines the DC parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>M {real}</USAGE>
+ <DESCRIPTION>Defines the M parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MC {real}</USAGE>
+ <DESCRIPTION>Defines the MC parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GENPOT</NAME>
+ <DESCRIPTION>This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the generic potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION a*EXP(-b*x^2)/x+D*log10(x)</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variable of the functional form.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the generic potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>This section specifies the charge of the MM atoms</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind of the charge.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE {real}</USAGE>
+ <DESCRIPTION>Defines the charge of the MM atom in electron charge unit.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CHARGES</NAME>
+ <DESCRIPTION>Allow to specify an array of classical charges, thus avoiding the packing and permitting the usage of different charges for same atomic types.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real}</USAGE>
+ <DESCRIPTION>Value of the charge for the individual atom. Order MUST reflect the one specified for the geometry.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SHELL</NAME>
+ <DESCRIPTION>This section specifies the parameters for shell-model potentials</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Dick1958</NAME>
+ <NUMBER>108</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Mitchell1993</NAME>
+ <NUMBER>109</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Devynck2012</NAME>
+ <NUMBER>110</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>H</USAGE>
+ <DESCRIPTION>The kind for which the shell potential parameters are given</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_CHARGE</NAME>
+ <NAME type="alias">CORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CORE_CHARGE {real}</USAGE>
+ <DESCRIPTION>Partial charge assigned to the core (electron charge units)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_CHARGE</NAME>
+ <NAME type="alias">SHELL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_CHARGE {real}</USAGE>
+ <DESCRIPTION>Partial charge assigned to the shell (electron charge units)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MASS_FRACTION</NAME>
+ <NAME type="alias">MASS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MASS_FRACTION {real}</USAGE>
+ <DESCRIPTION>Fraction of the mass of the atom to be assigned to the shell</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K2_SPRING</NAME>
+ <NAME type="alias">K2</NAME>
+ <NAME type="alias">SPRING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K2_SPRING {real}</USAGE>
+ <DESCRIPTION>Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-shell pair when a core-shell potential is employed.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-2*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K4_SPRING</NAME>
+ <NAME type="alias">K4</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K4_SPRING {real}</USAGE>
+ <DESCRIPTION>Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-shell pair when a core-shell potential is employed. By default a harmonic spring potential is used, i.e. k4 is zero.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-4*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTANCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTANCE 0.0</USAGE>
+ <DESCRIPTION>Assign a maximum elongation of the spring, if negative no limit is imposed</DESCRIPTION>
+ <DEFAULT_VALUE>-5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_CUTOFF -1.0</USAGE>
+ <DESCRIPTION>Define a screening function to exclude some neighbors of the shell when electrostatic interaction are considered, if negative no screening is operated</DESCRIPTION>
+ <DEFAULT_VALUE>-5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BOND</NAME>
+ <DESCRIPTION>Specifies the bond potential</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the bond.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>HARMONIC</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARMM</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Functional Form (G96): 1/4*K*(R^2-R0^2)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUARTIC</NAME>
+ <DESCRIPTION>Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MORSE</NAME>
+ <DESCRIPTION>Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUES</NAME>
+ <DESCRIPTION>Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND HARMONIC</USAGE>
+ <DESCRIPTION>Define the kind of Bondpotential.</DESCRIPTION>
+ <DEFAULT_VALUE>CHARMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential. For MORSE potentials 2 numbers are expected. For QUARTIC potentials 3 numbers are expected.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CS {real}</USAGE>
+ <DESCRIPTION>Defines the cubic stretch term.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Defines the equilibrium distance.</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BEND</NAME>
+ <DESCRIPTION>Specifies the bend potential of the MM system.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} {KIND3}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the bend.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>HARMONIC</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARMM</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(THETA-THETA0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(THETA-THETA0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Functional Form (G96): 1/2*K*(COS(THETA)-THETA0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Functional Form (CUBIC): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIXED_BEND_STRETCH</NAME>
+ <DESCRIPTION>Functional Form (MIXED_BEND_STRETCH): K*(THETA-THETA0)**2*(1+CB*(THETA-THETA0))+ KSS*(R12-R012)*(R32-R032)+KBS12*(R12-R012)*(THETA-THETA0)+KBS32*(R32-R032)*(THETA-THETA0)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MM3</NAME>
+ <DESCRIPTION>Functional Form (MM3): 1/2*K*(THETA-THETA0)**2*(1-0.014*(THETA-THETA0)+5.6E-5*(THETA-THETA0)**2 -7.0E-7*(THETA-THETA0)**3+9.0E-10*(THETA-THETA0)**4)+KBS12*(R12-R012)*(THETA-THETA0)+ KBS32*(R32-R032)*(THETA-THETA0)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND HARMONIC</USAGE>
+ <DESCRIPTION>Define the kind of bend potential</DESCRIPTION>
+ <DEFAULT_VALUE>CHARMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential</DESCRIPTION>
+ <DEFAULT_UNIT>rad^-2*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CB {real}</USAGE>
+ <DESCRIPTION>Defines the the cubic force constant of the bend</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R012</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R012 {real}</USAGE>
+ <DESCRIPTION>Mixed bend stretch parameter</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R032</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R032 {real}</USAGE>
+ <DESCRIPTION>Mixed bend stretch parameter</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KBS12</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KBS12 {real}</USAGE>
+ <DESCRIPTION>Mixed bend stretch parameter</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad^-1*bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KBS32</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KBS32 {real}</USAGE>
+ <DESCRIPTION>Mixed bend stretch parameter</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad^-1*bohr^-1*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KSS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KSS {real}</USAGE>
+ <DESCRIPTION>Mixed bend stretch parameter</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-2*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">THETA0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>THETA0 {real}</USAGE>
+ <DESCRIPTION>Defines the equilibrium angle.</DESCRIPTION>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>UB</NAME>
+ <DESCRIPTION>Specifies the Urey-Bradley potential between the external atoms defining the angle</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>HARMONIC</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARMM</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|AMBER): K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Functional Form (G96): 1/4*K*(R^2-R0^2)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUARTIC</NAME>
+ <DESCRIPTION>Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MORSE</NAME>
+ <DESCRIPTION>Functional Form (MORSE): K1*[(1-exp(-K2*(R-R0)))^2-1])</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Functional Form (CUBIC): K*(R-R0)^2*(1+cs*(R-R0)+7/12*(cs^2*(R-R0)^2))</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUES</NAME>
+ <DESCRIPTION>Functional Form (FUES): 1/2*K*R0^2*(1+R0/R*(R0/R-2))</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND HARMONIC</USAGE>
+ <DESCRIPTION>Define the kind of Urey-Bradleypotential.</DESCRIPTION>
+ <DEFAULT_VALUE>CHARMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential. For MORSE potentials 2 numbers are expected. For QUARTIC potentials 3 numbers are expected.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CS {real}</USAGE>
+ <DESCRIPTION>Defines the cubic stretch term.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">R0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Defines the equilibrium distance.</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Specifies the torsion potential of the MM system.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} {KIND3} {KIND4}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the tors.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHARMM</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Functional Form (CHARMM|G87|G96|AMBER): K * [ 1 + cos[M*PHI - PHI0]]</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND CHARMM</USAGE>
+ <DESCRIPTION>Define the kind of torsion potential</DESCRIPTION>
+ <DEFAULT_VALUE>CHARMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PHI0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PHI0 {real}</USAGE>
+ <DESCRIPTION>Defines the phase of the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>M {integer}</USAGE>
+ <DESCRIPTION>Defines the multiplicity of the potential.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>IMPROPER</NAME>
+ <DESCRIPTION>Specifies the improper torsion potential of the MM system.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} {KIND3} {KIND4}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the improper tors.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CHARMM</NAME>
+ <DESCRIPTION>Functional Form (CHARMM): K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HARMONIC</NAME>
+ <DESCRIPTION>Functional Form (G87|G96|HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND CHARMM</USAGE>
+ <DESCRIPTION>Define the kind of improper torsion potential</DESCRIPTION>
+ <DEFAULT_VALUE>CHARMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential</DESCRIPTION>
+ <DEFAULT_UNIT>rad^-2*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PHI0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PHI0 {real}</USAGE>
+ <DESCRIPTION>Defines the phase of the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>OPBEND</NAME>
+ <DESCRIPTION>Specifies the out of plane bend potential of the MM system.(Only defined for atom quadruples which are also defined as an improper pattern in the topology.)</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2} {KIND3} {KIND4}</USAGE>
+ <DESCRIPTION>Defines the atomic kinds involved in the opbend.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>HARMONIC</NAME>
+ <DESCRIPTION>Functional Form (HARMONIC): 0.5 * K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MM2</NAME>
+ <DESCRIPTION>Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MM3</NAME>
+ <DESCRIPTION>Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MM4</NAME>
+ <DESCRIPTION>Functional Form (MM2|MM3|MM4): K * [ PHI - PHI0 ]**2</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND HARMONIC</USAGE>
+ <DESCRIPTION>Define the kind of out of plane bend potential</DESCRIPTION>
+ <DEFAULT_VALUE>HARMONIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K {real}</USAGE>
+ <DESCRIPTION>Defines the force constant of the potential</DESCRIPTION>
+ <DEFAULT_UNIT>rad^-2*hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">PHI0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PHI0 {real}</USAGE>
+ <DESCRIPTION>Defines the phase of the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>This section specifies that we will perform an SCF dipole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind of the scf dipole.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">APOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>APOL {real}</USAGE>
+ <DESCRIPTION>Defines the isotropic polarizability of the MM atom.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^3</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>DAMPING</NAME>
+ <DESCRIPTION>This section specifies optional electric field damping for the polarizable atoms.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind for this damping function.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE {string}</USAGE>
+ <DESCRIPTION>Defines the damping type.</DESCRIPTION>
+ <DEFAULT_VALUE>TANG-TOENNIES</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ORDER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORDER {integer}</USAGE>
+ <DESCRIPTION>Defines the order for this damping.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BIJ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIJ {real}</USAGE>
+ <DESCRIPTION>Defines the BIJ parameter for this damping.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CIJ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CIJ {real}</USAGE>
+ <DESCRIPTION>Defines the CIJ parameter for this damping.</DESCRIPTION>
+ <DEFAULT_UNIT></DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QUADRUPOLE</NAME>
+ <DESCRIPTION>This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {KIND1}</USAGE>
+ <DESCRIPTION>Defines the atomic kind of the scf quadrupole.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CPOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CPOL {real}</USAGE>
+ <DESCRIPTION>Defines the isotropic polarizability of the MM atom.</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for the construction of neighbor lists.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERLET_SKIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERLET_SKIN {real}</USAGE>
+ <DESCRIPTION>Defines the Verlet Skin for the generation of the neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEIGHBOR_LISTS_FROM_SCRATCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>neighbor_lists_from_scratch logical</USAGE>
+ <DESCRIPTION>This keyword enables the building of the neighbouring list from scratch.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_CHECK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_CHECK</USAGE>
+ <DESCRIPTION>This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum value of the radius used to generate the splines.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POISSON</NAME>
+ <DESCRIPTION>Sets up the poisson resolutor.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POISSON_SOLVER</NAME>
+ <NAME type="alias">POISSON</NAME>
+ <NAME type="alias">PSOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POISSON_SOLVER char</USAGE>
+ <DESCRIPTION>Specify which kind of solver to use to solve the Poisson equation.</DESCRIPTION>
+ <DEFAULT_VALUE>PERIODIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BLOCHL1995</NAME>
+ <NUMBER>10</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions on wich apply PBC. Important notice, this only applies to the electrostatics. See the CELL section to specify the periodicity used for e.g. the pair lists. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MT</NAME>
+ <DESCRIPTION>Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Convergence parameter ALPHA*RMIN. Default value 7.0</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF real</USAGE>
+ <DESCRIPTION>Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION>Sets up parameters of wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCF_TYPE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCF_TYPE integer</USAGE>
+ <DESCRIPTION>Type of scaling function used in the wavelet approach, the total energy depends on this choice,and the convergence with respect to cutoff depends on the selected scaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION>This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Real space cutoff for the Ewald sum.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_PRECISION {real}</USAGE>
+ <DESCRIPTION>Precision achieved in the Ewald sum.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANALYTICAL_GTERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GTERM <LOGICAL></USAGE>
+ <DESCRIPTION>Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGRIDS <integer> <iteger> <integer></USAGE>
+ <DESCRIPTION>Specifies the number of grid points used for the Interpolation of the G-space term</DESCRIPTION>
+ <DEFAULT_VALUE>50 50 50</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHECK_SPLINE</NAME>
+ <DESCRIPTION>Controls the checking of the G-space term Spline Interpolation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>GSpace-SplInterp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>Ewald parameters controlling electrostatic only for CLASSICAL MM.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Toukmaji1996</NAME>
+ <NUMBER>50</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE standard real-space coulomb potential is computed together with the non-bonded contributions</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>EWALD is the standard non-fft based ewald</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PME</NAME>
+ <DESCRIPTION>PME is the particle mesh using fft interpolation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPME</NAME>
+ <DESCRIPTION>SPME is the smooth particle mesh using beta-Euler splines (recommended)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_TYPE (NONE|EWALD|PME|SPME)</USAGE>
+ <DESCRIPTION>The type of ewald you want to perform.</DESCRIPTION>
+ <DEFAULT_VALUE>EWALD</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_ACCURACY {real}</USAGE>
+ <DESCRIPTION>Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT 5.0</USAGE>
+ <DESCRIPTION>Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>alpha .30</USAGE>
+ <DESCRIPTION>alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.</DESCRIPTION>
+ <DEFAULT_VALUE>3.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GMAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gmax 25 25 25</USAGE>
+ <DESCRIPTION>number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NS_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ns_max 11</USAGE>
+ <DESCRIPTION>number of grid points on small mesh (PME only), should be odd.</DESCRIPTION>
+ <DEFAULT_VALUE>11</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">O_SPLINE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>o_spline 6</USAGE>
+ <DESCRIPTION>order of the beta-Euler spline (SPME only)</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>epsilon 1e-6</USAGE>
+ <DESCRIPTION>tolerance of gaussians for fft interpolation (PME only)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>RS_GRID</NAME>
+ <DESCRIPTION>Set options that influence how the realspace grids are being distributed in parallel runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>AUTOMATIC</NAME>
+ <DESCRIPTION>Use heuristic rules to decide between distributed and replicated</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DISTRIBUTED</NAME>
+ <DESCRIPTION>Force a distributed setup if possible</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REPLICATED</NAME>
+ <DESCRIPTION>Force a replicated setup</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_TYPE DISTRIBUTED</USAGE>
+ <DESCRIPTION>Parallelization strategy.</DESCRIPTION>
+ <DEFAULT_VALUE>AUTOMATIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_LAYOUT</USAGE>
+ <DESCRIPTION>Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTRIBUTED_LEVEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTRIBUTED_LEVEL 1</USAGE>
+ <DESCRIPTION>If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCK_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCK_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY_FACTOR 4.0</USAGE>
+ <DESCRIPTION>A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_REDUCTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_REDUCTION_FACTOR 0.5</USAGE>
+ <DESCRIPTION>Can be used to reduce the halo of the distributed grid (experimental features).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLES</NAME>
+ <DESCRIPTION>Enables the use of multipoles in the treatment of the electrostatics.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Aguado2003</NAME>
+ <NUMBER>27</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MULTIPOLES T</USAGE>
+ <DESCRIPTION>Controls the activation of the Multipoles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MULTIPOLE_EXPANSION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No multipolar terms! Check the codes providing a zero contribution.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Use up to the Charge term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Use up to the Dipole term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUADRUPOLE</NAME>
+ <DESCRIPTION>Use up to the Quadrupole term</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MULTIPOLE_EXPANSION DIPOLE</USAGE>
+ <DESCRIPTION>Specify the maximum level of multipoles expansion used for the electrostatics.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POL_SCF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No inducible multipoles.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SELF_CONSISTENT</NAME>
+ <DESCRIPTION>Conventional self-consistent iteration.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONJUGATE_GRADIENT</NAME>
+ <DESCRIPTION>Linear conjugate-gradient optimization of the sum of the electrostatic and induction energy. This method does not support non-linear polarization but is sometimes faster.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POL_SCF CONJUGATE_GRADIENT</USAGE>
+ <DESCRIPTION>Specify the method to obtain self consistent induced multipole moments.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IPOL_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IPOL_ITER {int}</USAGE>
+ <DESCRIPTION>Specify the maximum number of iterations for induced dipoles</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_POL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_POL {real}</USAGE>
+ <DESCRIPTION>Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls printing of Ewald properties</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of ewald setup</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in MM code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DERIVATIVES</NAME>
+ <DESCRIPTION>Controls the printing of derivatives.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EWALD_INFO</NAME>
+ <DESCRIPTION>Controls the printing of Ewald energy components during the evaluation of the electrostatics.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Section controlling the calculation of DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Activates the printing of the neighbor lists.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ITER_INFO</NAME>
+ <DESCRIPTION>Activates the printing of iteration info during the self-consistent calculation of a polarizable forcefield.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SUBCELL</NAME>
+ <DESCRIPTION>Activates the printing of the subcells used for thegeneration of neighbor lists.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the banner of the MM program</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FF_PARAMETER_FILE</NAME>
+ <DESCRIPTION>Controls the printing of Force Field parameter file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FF_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information in the forcefield settings</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>if the printkey is active prints information regarding the splines used in the nonbonded interactions</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_DATA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>if the printkey is active prints on separated files the splined function together with the reference one. Useful to check the spline behavior.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QMMM</NAME>
+ <DESCRIPTION>Input for QM/MM calculations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Laino2005</NAME>
+ <NUMBER>38</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2006</NAME>
+ <NUMBER>39</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">E_COUPL</NAME>
+ <NAME type="alias">QMMM_COUPLING</NAME>
+ <NAME type="alias">ECOUPL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Mechanical coupling (i.e. classical point charge based)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Using analytical 1/r potential (Coulomb) - not available for GPW/GAPW</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSS</NAME>
+ <DESCRIPTION>Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>S-WAVE</NAME>
+ <DESCRIPTION>Using fast gaussian expansion of the s-wave electrostatic potential</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>POINT_CHARGE</NAME>
+ <DESCRIPTION>Using quantum mechanics derived point charges interacting with MM charges</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>E_COUPL GAUSS</USAGE>
+ <DESCRIPTION>Specifies the type of the QM - MM electrostatic coupling.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_POTENTIAL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_POTENTIAL_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Name of the file containing the potential expansion in gaussians. See the USE_GEEP_LIB keyword.</DESCRIPTION>
+ <DEFAULT_VALUE>MM_POTENTIAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_GEEP_LIB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_geep_lib INTEGER</USAGE>
+ <DESCRIPTION> This keyword enables the use of the internal GEEP library to generate the gaussian expansion of the MM potential. Using this keyword there's no need to provide the MM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian funtions to be used in the expansion.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NOCOMPATIBILITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>nocompatibility LOGICAL</USAGE>
+ <DESCRIPTION>This keyword disables the compatibility of QM/MM potential between CPMD and CP2K implementations. The compatibility is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .This keyword has effect only selecting GAUSS E_COUPLING type.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_MM_RSPACE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_mm_rspace real</USAGE>
+ <DESCRIPTION>Set the threshold for the collocation of the GEEP gaussian functions.this keyword affects only the GAUSS E_COUPLING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPHERICAL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPHERICAL_CUTOFF <REAL></USAGE>
+ <DESCRIPTION>Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a charge multiplicative factor dependent on cutoff. For MM atoms farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values are required: the first one is the distance cutoff. The second one controls the stiffness of the smoothing.</DESCRIPTION>
+ <DEFAULT_VALUE>-5.29177209E-01 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARALLEL_SCHEME</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>parallelizes on atoms. grids replicated. Replication of the grids can be quite expensive memory wise if running on a system with limited memory per core. The grid option may be preferred in this case.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GRID</NAME>
+ <DESCRIPTION>parallelizes on grid slices. atoms replicated.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>parallel_scheme (ATOM|GRID)</USAGE>
+ <DESCRIPTION>Chooses the parallel_scheme for the long range Potential</DESCRIPTION>
+ <DEFAULT_VALUE>ATOM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CENTER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>EVERY_STEP</NAME>
+ <DESCRIPTION>re-center every step</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SETUP_ONLY</NAME>
+ <DESCRIPTION>center at first step only</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NEVER</NAME>
+ <DESCRIPTION>never center</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>center (EVERY_STEP|SETUP_ONLY|NEVER)</USAGE>
+ <DESCRIPTION>This keyword sets when the qm system is automatically centered. Default is EVERY_STEP.</DESCRIPTION>
+ <DEFAULT_VALUE>EVERY_STEP</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CENTER_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MAX_MINUS_MIN</NAME>
+ <DESCRIPTION>center of box defined by maximum coordinate minus minimum coordinate</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBC_AWARE_MAX_MINUS_MIN</NAME>
+ <DESCRIPTION>PBC-aware centering. Useful for &QMMM&FORCE_MIXING.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>center_type (MAX_MINUS_MIN|PBC_AWARE_MAX_MINUS_MIN)</USAGE>
+ <DESCRIPTION>How to do the centering</DESCRIPTION>
+ <DEFAULT_VALUE>MAX_MINUS_MIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CENTER_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>grid_center LOGICAL</USAGE>
+ <DESCRIPTION>This keyword specifies whether the QM system is centered in units of the grid spacing.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_TRANSLATION_VECTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>initial_translation_vector <REAL> <REAL> <REAL></USAGE>
+ <DESCRIPTION>This keyword specify the initial translation vector to be applied to the system.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_CHARGE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_CHARGE q</USAGE>
+ <DESCRIPTION>Additional net charge relative to that specified in DFT section. Used automatically by force mixing</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCE_MIXING</NAME>
+ <DESCRIPTION>This section enables and defines parameters for force-mixing based QM/MM, which actually does two conventional QM/MM calculations, on a small and a large QM region, and combines the MM forces from one and QM forces from the other to create a complete set of forces. Energy is not conserved (although the QM/MM energy from the large QM region calculation is reported) so a proper thermostat (i.e. massive, and able to handle dissipation, such as Adaptive Langevin (AD_LANGEVIN)) must be used. For some propagation algorithms (NVT and REFTRAJ MD ensembles) algorithm is adaptive, including molecules hysteretically based on their instantaneous distance from the core region. Information on core/QM/buffer labels can be written in PDB file using MOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a meaningfull stress, or an energy that is consistent with the forces. For GEO_OPT this means only MOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and MOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Bernstein2009</NAME>
+ <NUMBER>107</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Bernstein2012</NAME>
+ <NUMBER>106</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Enables force-mixing</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOMENTUM_CONSERVATION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No momentum conservation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EQUAL_F</NAME>
+ <DESCRIPTION>Equal force on each atom</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EQUAL_A</NAME>
+ <DESCRIPTION>Equal acceleration on each atom</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOMENTUM_CONSERVATION_TYPE <type></USAGE>
+ <DESCRIPTION>How to apply force to get momentum conservation</DESCRIPTION>
+ <DEFAULT_VALUE>EQUAL_A</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOMENTUM_CONSERVATION_REGION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CORE</NAME>
+ <DESCRIPTION>Apply to QM core region</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QM</NAME>
+ <DESCRIPTION>Apply to full QM (dynamics) region</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BUFFER</NAME>
+ <DESCRIPTION>Apply to QM+buffer regions</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOMENTUM_CONSERVATION_REGION <label></USAGE>
+ <DESCRIPTION>Region to apply correction force to for momentum conservation</DESCRIPTION>
+ <DEFAULT_VALUE>QM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_CORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_CORE <real> <real></USAGE>
+ <DESCRIPTION>Specify the inner and outer radii of core QM region. All molecules with any atoms within this distance (hysteretically) of any atoms specified as QM in enclosing QM/MM section will be core QM atoms in the force-mixing calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_QM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_QM <real> <real></USAGE>
+ <DESCRIPTION>Specify the inner and outer radii of QM dynamics region. All molecules with atoms within this distance (hysteretically) of any atoms in core will follow QM dynamics in the force-mixing calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01 1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_EXTENDED_SEED_IS_ONLY_CORE_LIST</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_EXTENDED_SEED_IS_ONLY_CORE_LIST <logical></USAGE>
+ <DESCRIPTION>Makes the extended QM zone be defined hysterestically by distance from QM core list (i.e. atoms specified explicitly by user) instead of from full QM core region (specified by user + hysteretic selection + unbreakable bonds)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_BUF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_BUF <real> <real></USAGE>
+ <DESCRIPTION>Specify the inner and outer radii of buffer region. All atoms within this distance (hysteretically) of any QM atoms will be buffer atoms in the force-mixing calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01 1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">QM_KIND_ELEMENT_MAPPING</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_KIND_ELEMENT_MAPPING {El} {QM_KIND}</USAGE>
+ <DESCRIPTION>Mapping from elements to QM_KINDs for adaptively included atoms.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_N_QM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_N_QM int</USAGE>
+ <DESCRIPTION>Maximum number of QM atoms, for detection of runaway adaptive selection.</DESCRIPTION>
+ <DEFAULT_VALUE>300</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADAPTIVE_EXCLUDE_MOLECULES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADAPTIVE_EXCLUDE_MOLECULES molec1 molec2 ...</USAGE>
+ <DESCRIPTION>List of molecule names to exclude from adaptive regions (e.g. big things like proteins)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXTENDED_DELTA_CHARGE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXTENDED_DELTA_CHARGE q</USAGE>
+ <DESCRIPTION>Additional net charge in extended region relative to core (core charge is specified in DFT section, as usual for a convetional QM/MM calculation)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QM_NON_ADAPTIVE</NAME>
+ <DESCRIPTION>List of atoms always in QM region, non-adaptively</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QM_KIND</NAME>
+ <DESCRIPTION>Information about the qm kind in the qm/mm scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>O</USAGE>
+ <DESCRIPTION>The qm kind</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MM_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX 1 2</USAGE>
+ <DESCRIPTION>The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BUFFER_NON_ADAPTIVE</NAME>
+ <DESCRIPTION>List of atoms always in buffer region, non-adaptively, and any needed LINK sections</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QM_KIND</NAME>
+ <DESCRIPTION>Information about the qm kind in the qm/mm scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>O</USAGE>
+ <DESCRIPTION>The qm kind</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MM_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX 1 2</USAGE>
+ <DESCRIPTION>The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LINK</NAME>
+ <DESCRIPTION>Specify information on the QM/MM link treatment</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_INDEX</NAME>
+ <NAME type="alias">QM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the QM atom involved in the QM/MM link</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_KIND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_KIND char</USAGE>
+ <DESCRIPTION>Specifies the element of the QM capping atom involved in the QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>H</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_INDEX</NAME>
+ <NAME type="alias">MM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINK_TYPE</NAME>
+ <NAME type="alias">LINK</NAME>
+ <NAME type="alias">TYPE</NAME>
+ <NAME type="alias">LTYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>IMOMM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GHO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PSEUDO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINK_TYPE char</USAGE>
+ <DESCRIPTION>Specifies the method to use to treat the defined QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>IMOMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_IMOMM</NAME>
+ <NAME type="alias">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_IMOMM real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).</DESCRIPTION>
+ <DEFAULT_VALUE>1.38000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QMMM_SCALE_FACTOR</NAME>
+ <NAME type="alias">QMMM_CHARGE_SCALE</NAME>
+ <NAME type="alias">QMMM_CHARGE_FACTOR</NAME>
+ <NAME type="alias">QMMM_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIST_SCALE_FACTOR</NAME>
+ <NAME type="alias">FIST_CHARGE_SCALE</NAME>
+ <NAME type="alias">FIST_CHARGE_FACTOR</NAME>
+ <NAME type="alias">FIST_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MOVE_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to move a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link to be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>ADD_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to add a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the first atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE real</USAGE>
+ <DESCRIPTION>Specifies the charge for the added source of QM/MM potential</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BUFFER_LINKS</NAME>
+ <DESCRIPTION>Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation.Ignored - need to implement buffer selection by atom and walking of connectivity data.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LINK</NAME>
+ <DESCRIPTION>Specify information on the QM/MM link treatment</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_INDEX</NAME>
+ <NAME type="alias">QM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the QM atom involved in the QM/MM link</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_KIND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_KIND char</USAGE>
+ <DESCRIPTION>Specifies the element of the QM capping atom involved in the QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>H</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_INDEX</NAME>
+ <NAME type="alias">MM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINK_TYPE</NAME>
+ <NAME type="alias">LINK</NAME>
+ <NAME type="alias">TYPE</NAME>
+ <NAME type="alias">LTYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>IMOMM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GHO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PSEUDO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINK_TYPE char</USAGE>
+ <DESCRIPTION>Specifies the method to use to treat the defined QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>IMOMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_IMOMM</NAME>
+ <NAME type="alias">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_IMOMM real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).</DESCRIPTION>
+ <DEFAULT_VALUE>1.38000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QMMM_SCALE_FACTOR</NAME>
+ <NAME type="alias">QMMM_CHARGE_SCALE</NAME>
+ <NAME type="alias">QMMM_CHARGE_FACTOR</NAME>
+ <NAME type="alias">QMMM_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIST_SCALE_FACTOR</NAME>
+ <NAME type="alias">FIST_CHARGE_SCALE</NAME>
+ <NAME type="alias">FIST_CHARGE_FACTOR</NAME>
+ <NAME type="alias">FIST_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MOVE_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to move a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link to be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>ADD_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to add a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the first atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE real</USAGE>
+ <DESCRIPTION>Specifies the charge for the added source of QM/MM potential</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RESTART_INFO</NAME>
+ <DESCRIPTION>This section provides information about old force-mixing indices and labels, for restarts.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">INDICES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INDICES 1 2 ...</USAGE>
+ <DESCRIPTION>Indices of atoms in previous step QM regions.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LABELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LABELS 1 1 ...</USAGE>
+ <DESCRIPTION>Labels of atoms in previous step QM regions.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in FORCE_MIXING.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SUBCELL</NAME>
+ <DESCRIPTION>Activates the printing of the subcells used for thegeneration of neighbor lists.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Activates the printing of the neighbor lists used for the hysteretic region calculations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>QM_KIND</NAME>
+ <DESCRIPTION>Information about the qm kind in the qm/mm scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>O</USAGE>
+ <DESCRIPTION>The qm kind</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MM_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX 1 2</USAGE>
+ <DESCRIPTION>The indexes of the mm atoms that have this kind. This keyword can be repeated several times (useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MM_KIND</NAME>
+ <DESCRIPTION>Information about the mm kind in the qm/mm scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>O</USAGE>
+ <DESCRIPTION>The MM kind</DESCRIPTION>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius of the atomic kinds</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius of the atomic kinds The correction radius is connected to the use of the compatibility keyword.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CELL</NAME>
+ <DESCRIPTION>Input parameters needed to set up the CELL.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 10.000 0.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B 0.000 10.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C 0.000 0.000 10.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABC 10.000 10.000 10.000</USAGE>
+ <DESCRIPTION>Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_BETA_GAMMA</NAME>
+ <NAME type="alias">ANGLES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0</USAGE>
+ <DESCRIPTION>Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E+01 9.00000000E+01 9.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>deg</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Possibility to read the cell from an external file</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Cell info in the CP2K native format.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XSC</NAME>
+ <DESCRIPTION>Cell info in the XSC format (NAMD)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_FORMAT (CP2K|XSC)</USAGE>
+ <DESCRIPTION>Specify the format of the cell file (if used)</DESCRIPTION>
+ <DEFAULT_VALUE>CP2K</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_UNIT_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_UNIT_CELL 1 1 1</USAGE>
+ <DESCRIPTION>Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No cell symmetry</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRICLINIC</NAME>
+ <DESCRIPTION>Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MONOCLINIC</NAME>
+ <DESCRIPTION>Monoclinic (a ≠ b ≠ c ≠ a, α = γ = 90°, β ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ORTHORHOMBIC</NAME>
+ <DESCRIPTION>Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AB</NAME>
+ <DESCRIPTION>Tetragonal (a = b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AC</NAME>
+ <DESCRIPTION>Tetragonal (a = c ≠ b, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_BC</NAME>
+ <DESCRIPTION>Tetragonal (a ≠ b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL</NAME>
+ <DESCRIPTION>Tetragonal (alias for TETRAGONAL_AB)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RHOMBOHEDRAL</NAME>
+ <DESCRIPTION>Rhombohedral (a = b = c, α = β = γ ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HEXAGONAL</NAME>
+ <DESCRIPTION>Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Cubic (a = b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRY monoclinic</USAGE>
+ <DESCRIPTION>Imposes an initial cell symmetry.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CELL_REF</NAME>
+ <DESCRIPTION>Input parameters needed to set up the CELL_REF.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 10.000 0.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B 0.000 10.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C 0.000 0.000 10.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABC 10.000 10.000 10.000</USAGE>
+ <DESCRIPTION>Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_BETA_GAMMA</NAME>
+ <NAME type="alias">ANGLES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0</USAGE>
+ <DESCRIPTION>Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E+01 9.00000000E+01 9.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>deg</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Possibility to read the cell from an external file</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Cell info in the CP2K native format.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XSC</NAME>
+ <DESCRIPTION>Cell info in the XSC format (NAMD)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_FORMAT (CP2K|XSC)</USAGE>
+ <DESCRIPTION>Specify the format of the cell file (if used)</DESCRIPTION>
+ <DEFAULT_VALUE>CP2K</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_UNIT_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_UNIT_CELL 1 1 1</USAGE>
+ <DESCRIPTION>Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No cell symmetry</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRICLINIC</NAME>
+ <DESCRIPTION>Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MONOCLINIC</NAME>
+ <DESCRIPTION>Monoclinic (a ≠ b ≠ c ≠ a, α = γ = 90°, β ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ORTHORHOMBIC</NAME>
+ <DESCRIPTION>Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AB</NAME>
+ <DESCRIPTION>Tetragonal (a = b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AC</NAME>
+ <DESCRIPTION>Tetragonal (a = c ≠ b, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_BC</NAME>
+ <DESCRIPTION>Tetragonal (a ≠ b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL</NAME>
+ <DESCRIPTION>Tetragonal (alias for TETRAGONAL_AB)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RHOMBOHEDRAL</NAME>
+ <DESCRIPTION>Rhombohedral (a = b = c, α = β = γ ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HEXAGONAL</NAME>
+ <DESCRIPTION>Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Cubic (a = b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRY monoclinic</USAGE>
+ <DESCRIPTION>Imposes an initial cell symmetry.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Specify parameters for QM/MM periodic boundary conditions calculations</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Laino2006</NAME>
+ <NUMBER>39</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GMAX <real></USAGE>
+ <DESCRIPTION>Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA <integer></USAGE>
+ <DESCRIPTION>Specifies the number of replica to take into consideration for the real part of the calculation. Default is letting the qmmm module decide how many replica you really need.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGRIDS <integer> <iteger> <integer></USAGE>
+ <DESCRIPTION>Specifies the number of grid points used for the Interpolation of the G-space term</DESCRIPTION>
+ <DEFAULT_VALUE>50 50 50</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION>This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly given. Can be switched off if e.g. QM and MM box are of the same size.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION>switch on MULTIPOLE section</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>switch off MULTIPOLE section</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ON</USAGE>
+ <DESCRIPTION>Defines the usage of the multipole section</DESCRIPTION>
+ <DEFAULT_VALUE>ON</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>ON</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Real space cutoff for the Ewald sum.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_PRECISION {real}</USAGE>
+ <DESCRIPTION>Precision achieved in the Ewald sum.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANALYTICAL_GTERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GTERM <LOGICAL></USAGE>
+ <DESCRIPTION>Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGRIDS <integer> <iteger> <integer></USAGE>
+ <DESCRIPTION>Specifies the number of grid points used for the Interpolation of the G-space term</DESCRIPTION>
+ <DEFAULT_VALUE>50 50 50</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHECK_SPLINE</NAME>
+ <DESCRIPTION>Controls the checking of the G-space term Spline Interpolation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>GSpace-SplInterp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POISSON</NAME>
+ <DESCRIPTION>Sets up the poisson resolutor.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POISSON_SOLVER</NAME>
+ <NAME type="alias">POISSON</NAME>
+ <NAME type="alias">PSOLVER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POISSON_SOLVER char</USAGE>
+ <DESCRIPTION>Specify which kind of solver to use to solve the Poisson equation.</DESCRIPTION>
+ <DEFAULT_VALUE>PERIODIC</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>BLOCHL1995</NAME>
+ <NUMBER>10</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions on wich apply PBC. Important notice, this only applies to the electrostatics. See the CELL section to specify the periodicity used for e.g. the pair lists. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MT</NAME>
+ <DESCRIPTION>Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious artefacts can result if the cell is much smaller).</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Martyna1999</NAME>
+ <NUMBER>51</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Convergence parameter ALPHA*RMIN. Default value 7.0</DESCRIPTION>
+ <DEFAULT_VALUE>7.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF real</USAGE>
+ <DESCRIPTION>Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section. The result gives the cutoff at which the 1/r non-periodic FFT3D is evaluated.Default is 2.0</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WAVELET</NAME>
+ <DESCRIPTION>Sets up parameters of wavelet based poisson solver.This solver allows for non-periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only PERIODIC XZ).It does not require very large unit cells, only that the density goes to zero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Genovese2006</NAME>
+ <NUMBER>60</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Genovese2007</NAME>
+ <NUMBER>61</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCF_TYPE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCF_TYPE integer</USAGE>
+ <DESCRIPTION>Type of scaling function used in the wavelet approach, the total energy depends on this choice,and the convergence with respect to cutoff depends on the selected scaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLE</NAME>
+ <DESCRIPTION>This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Real space cutoff for the Ewald sum.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_PRECISION {real}</USAGE>
+ <DESCRIPTION>Precision achieved in the Ewald sum.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ANALYTICAL_GTERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANALYTICAL_GTERM <LOGICAL></USAGE>
+ <DESCRIPTION>Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGRIDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NGRIDS <integer> <iteger> <integer></USAGE>
+ <DESCRIPTION>Specifies the number of grid points used for the Interpolation of the G-space term</DESCRIPTION>
+ <DEFAULT_VALUE>50 50 50</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>controls the interpolation for the G-space term</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHECK_SPLINE</NAME>
+ <DESCRIPTION>Controls the checking of the G-space term Spline Interpolation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>GSpace-SplInterp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during the run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>Ewald parameters controlling electrostatic only for CLASSICAL MM.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Toukmaji1996</NAME>
+ <NUMBER>50</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE standard real-space coulomb potential is computed together with the non-bonded contributions</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EWALD</NAME>
+ <DESCRIPTION>EWALD is the standard non-fft based ewald</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PME</NAME>
+ <DESCRIPTION>PME is the particle mesh using fft interpolation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPME</NAME>
+ <DESCRIPTION>SPME is the smooth particle mesh using beta-Euler splines (recommended)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_TYPE (NONE|EWALD|PME|SPME)</USAGE>
+ <DESCRIPTION>The type of ewald you want to perform.</DESCRIPTION>
+ <DEFAULT_VALUE>EWALD</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Ewald1921</NAME>
+ <NUMBER>78</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ESSMANN1995</NAME>
+ <NUMBER>77</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>DARDEN1993</NAME>
+ <NUMBER>79</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EWALD_ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EWALD_ACCURACY {real}</USAGE>
+ <DESCRIPTION>Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well as the construction of the neighbor lists (if the cutoff for non-bonded terms is smaller than the value employed to compute the EWALD real-space term). This keyword has no effect on the reciprocal space term (which can be tuned independently).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT 5.0</USAGE>
+ <DESCRIPTION>Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME). If present, overwrites the estimate of EWALD_ACCURACY and may affect the construction of the neighbor lists for non-bonded terms (in FIST), if the value specified is larger than the cutoff for non-bonded interactions.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>alpha .30</USAGE>
+ <DESCRIPTION>alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small systems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to obtain O(N**1.5) scaling for ewald.</DESCRIPTION>
+ <DEFAULT_VALUE>3.50000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GMAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gmax 25 25 25</USAGE>
+ <DESCRIPTION>number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NS_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ns_max 11</USAGE>
+ <DESCRIPTION>number of grid points on small mesh (PME only), should be odd.</DESCRIPTION>
+ <DEFAULT_VALUE>11</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">O_SPLINE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>o_spline 6</USAGE>
+ <DESCRIPTION>order of the beta-Euler spline (SPME only)</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>epsilon 1e-6</USAGE>
+ <DESCRIPTION>tolerance of gaussians for fft interpolation (PME only)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>RS_GRID</NAME>
+ <DESCRIPTION>Set options that influence how the realspace grids are being distributed in parallel runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>AUTOMATIC</NAME>
+ <DESCRIPTION>Use heuristic rules to decide between distributed and replicated</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DISTRIBUTED</NAME>
+ <DESCRIPTION>Force a distributed setup if possible</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REPLICATED</NAME>
+ <DESCRIPTION>Force a replicated setup</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_TYPE DISTRIBUTED</USAGE>
+ <DESCRIPTION>Parallelization strategy.</DESCRIPTION>
+ <DEFAULT_VALUE>AUTOMATIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTRIBUTION_LAYOUT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTRIBUTION_LAYOUT</USAGE>
+ <DESCRIPTION>Specifies the number of slices in the x, y and z directions.-1 specifies that any number of slices is OK.If a given distribution can not be satisfied, a replicated grid will result.Also see LOCK_DISTRIBUTION.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISTRIBUTED_LEVEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISTRIBUTED_LEVEL 1</USAGE>
+ <DESCRIPTION>If the multigrid-level of a grid is larger than the parameter, it will not be distributed in the automatic scheme.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCK_DISTRIBUTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCK_DISTRIBUTION TRUE</USAGE>
+ <DESCRIPTION>Expert use only, only basic QS deals correctly with a non-default value.If the distribution is locked, a grid will have the same distribution asthe next finer multigrid (provided it is distributed).If unlocked, all grids can be distributed freely.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY_FACTOR 4.0</USAGE>
+ <DESCRIPTION>A grid will only be distributed if the memory usage for that grid (including halo) is smaller than a replicated grid by this parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HALO_REDUCTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HALO_REDUCTION_FACTOR 0.5</USAGE>
+ <DESCRIPTION>Can be used to reduce the halo of the distributed grid (experimental features).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MULTIPOLES</NAME>
+ <DESCRIPTION>Enables the use of multipoles in the treatment of the electrostatics.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Aguado2003</NAME>
+ <NUMBER>27</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Laino2008</NAME>
+ <NUMBER>11</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&MULTIPOLES T</USAGE>
+ <DESCRIPTION>Controls the activation of the Multipoles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MULTIPOLE_EXPANSION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No multipolar terms! Check the codes providing a zero contribution.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Use up to the Charge term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Use up to the Dipole term</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUADRUPOLE</NAME>
+ <DESCRIPTION>Use up to the Quadrupole term</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MULTIPOLE_EXPANSION DIPOLE</USAGE>
+ <DESCRIPTION>Specify the maximum level of multipoles expansion used for the electrostatics.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POL_SCF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No inducible multipoles.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SELF_CONSISTENT</NAME>
+ <DESCRIPTION>Conventional self-consistent iteration.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONJUGATE_GRADIENT</NAME>
+ <DESCRIPTION>Linear conjugate-gradient optimization of the sum of the electrostatic and induction energy. This method does not support non-linear polarization but is sometimes faster.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POL_SCF CONJUGATE_GRADIENT</USAGE>
+ <DESCRIPTION>Specify the method to obtain self consistent induced multipole moments.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_IPOL_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_IPOL_ITER {int}</USAGE>
+ <DESCRIPTION>Specify the maximum number of iterations for induced dipoles</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_POL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_POL {real}</USAGE>
+ <DESCRIPTION>Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls printing of Ewald properties</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of ewald setup</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHECK_SPLINE</NAME>
+ <DESCRIPTION>Controls the checking of the G-space term Spline Interpolation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>GSpace-SplInterp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LINK</NAME>
+ <DESCRIPTION>Specify information on the QM/MM link treatment</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_INDEX</NAME>
+ <NAME type="alias">QM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the QM atom involved in the QM/MM link</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QM_KIND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QM_KIND char</USAGE>
+ <DESCRIPTION>Specifies the element of the QM capping atom involved in the QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>H</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_INDEX</NAME>
+ <NAME type="alias">MM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_INDEX integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the radius only for the MM atom involved in the link.Default is to use the same radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Overwrite the specification of the correction radius only for the MM atom involved in the link.Default is to use the same correction radius as for the specified type.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LINK_TYPE</NAME>
+ <NAME type="alias">LINK</NAME>
+ <NAME type="alias">TYPE</NAME>
+ <NAME type="alias">LTYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>IMOMM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GHO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PSEUDO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LINK_TYPE char</USAGE>
+ <DESCRIPTION>Specifies the method to use to treat the defined QM/MM link</DESCRIPTION>
+ <DEFAULT_VALUE>IMOMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_IMOMM</NAME>
+ <NAME type="alias">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_IMOMM real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor to be used for projecting the forces on the capping hydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess can be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) / r_eq(QM-H).</DESCRIPTION>
+ <DEFAULT_VALUE>1.38000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QMMM_SCALE_FACTOR</NAME>
+ <NAME type="alias">QMMM_CHARGE_SCALE</NAME>
+ <NAME type="alias">QMMM_CHARGE_FACTOR</NAME>
+ <NAME type="alias">QMMM_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword affects only the QM/MM potential, it doesn't affect the electrostatic in the classical part of the code. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIST_SCALE_FACTOR</NAME>
+ <NAME type="alias">FIST_CHARGE_SCALE</NAME>
+ <NAME type="alias">FIST_CHARGE_FACTOR</NAME>
+ <NAME type="alias">FIST_SCALE_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_FACTOR real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor for the MM charge involved in the link QM/MM. This keyword modifies the MM charge in FIST. The modified charge will be used then also for the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of the MM atom of the QM/MM link bond.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MOVE_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to move a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the MM atom involved in the QM/MM link to be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be moved</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling after movement</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>ADD_MM_CHARGE</NAME>
+ <DESCRIPTION>Specify information to add a classical charge before the QM/MM energies and forces evaluation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_1</NAME>
+ <NAME type="alias">MM1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_1 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the first atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_INDEX_2</NAME>
+ <NAME type="alias">MM2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_INDEX_2 integer</USAGE>
+ <DESCRIPTION>Specifies the index of the second atom defining the direction along which the atom will be added</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA real</USAGE>
+ <DESCRIPTION>Specifies the scaling factor that defines the movement along the defined direction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORR_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIUS real</USAGE>
+ <DESCRIPTION>Specifies the correction radius used for the QM/MM electrostatic coupling for the added source</DESCRIPTION>
+ <DEFAULT_VALUE>8.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE real</USAGE>
+ <DESCRIPTION>Specifies the charge for the added source of QM/MM potential</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>SPLINE3_NOPBC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SPL_COEFFS</NAME>
+ <DESCRIPTION>outputs a cube with the coefficents calculated for the spline interpolation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FORCEFIELD</NAME>
+ <DESCRIPTION>Specify information on the QM/MM forcefield</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_POTENTIAL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_POTENTIAL T</USAGE>
+ <DESCRIPTION>Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different kinds of potential. Useful for piecewise defined potentials.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>NONBONDED</NAME>
+ <DESCRIPTION>Specify information on the QM/MM non-bonded forcefield</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LENNARD-JONES</NAME>
+ <DESCRIPTION>This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSILON {real}</USAGE>
+ <DESCRIPTION>Defines the EPSILON parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Defines the SIGMA parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WILLIAMS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GOODWIN</NAME>
+ <DESCRIPTION>This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VR0 {real}</USAGE>
+ <DESCRIPTION>Defines the VR0 parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">DC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DC {real}</USAGE>
+ <DESCRIPTION>Defines the DC parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>M {real}</USAGE>
+ <DESCRIPTION>Defines the M parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MC {real}</USAGE>
+ <DESCRIPTION>Defines the MC parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GENPOT</NAME>
+ <DESCRIPTION>This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the generic potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION a*EXP(-b*x^2)/x+D*log10(x)</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variable of the functional form.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the generic potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NONBONDED14</NAME>
+ <DESCRIPTION>This section specifies the input parameters for 1-4 NON-BONDED interactions.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>LENNARD-JONES</NAME>
+ <DESCRIPTION>This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">EPSILON</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPSILON {real}</USAGE>
+ <DESCRIPTION>Defines the EPSILON parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Defines the SIGMA parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the LJ potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WILLIAMS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A {real}</USAGE>
+ <DESCRIPTION>Defines the A parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B {real}</USAGE>
+ <DESCRIPTION>Defines the B parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C {real}</USAGE>
+ <DESCRIPTION>Defines the C parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom^6*K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Williams potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GOODWIN</NAME>
+ <DESCRIPTION>This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the nonbond potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VR0 {real}</USAGE>
+ <DESCRIPTION>Defines the VR0 parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>K_e</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">D</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D {real}</USAGE>
+ <DESCRIPTION>Defines the D parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">DC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DC {real}</USAGE>
+ <DESCRIPTION>Defines the DC parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>M {real}</USAGE>
+ <DESCRIPTION>Defines the M parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">MC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MC {real}</USAGE>
+ <DESCRIPTION>Defines the MC parameter of the Goodwin potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the Goodwin potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>GENPOT</NAME>
+ <DESCRIPTION>This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Defines the atomic kind involved in the generic potential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION a*EXP(-b*x^2)/x+D*log10(x)</USAGE>
+ <DESCRIPTION>Specifies the functional form in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variable of the functional form.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Defines the cutoff parameter of the generic potential</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN {real}</USAGE>
+ <DESCRIPTION>Defines the lower bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX {real}</USAGE>
+ <DESCRIPTION>Defines the upper bound of the potential. If not set the range is the full range generate by the spline</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>WALLS</NAME>
+ <DESCRIPTION>Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WALL_SKIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WALL_SKIN <real> <real> <real></USAGE>
+ <DESCRIPTION>Specify the value of the skin of the Wall in each dimension. The wall's effect is felt when atoms fall within the skin of the Wall.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01 5.00000000E-01 5.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No Wall around QM box</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REFLECTIVE</NAME>
+ <DESCRIPTION>Reflective Wall around QM box</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>QUADRATIC</NAME>
+ <DESCRIPTION>Quadratic Wall around QM box</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE REFLECTIVE</USAGE>
+ <DESCRIPTION>Specifies the type of wall</DESCRIPTION>
+ <DEFAULT_VALUE>REFLECTIVE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>K <real></USAGE>
+ <DESCRIPTION>Specify the value of the the force constant for the quadratic wall</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>IMAGE_CHARGE</NAME>
+ <DESCRIPTION>Inclusion of polarization effects within the image charge approach for systems where QM molecules are physisorbed on e.g. metal surfaces described by MM. QM box size has to be equal to MM box size.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Golze2013</NAME>
+ <NUMBER>126</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MM_ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_ATOM_LIST 1 2 3 or 1..3</USAGE>
+ <DESCRIPTION>List of MM atoms carrying an induced Gaussian charge. If this keyword is not given, all MM atoms will carry an image charge.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WIDTH <real></USAGE>
+ <DESCRIPTION>Specifies the value of the width of the (induced) Gaussian charge distribution carried by each MM atom.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-2</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXT_POTENTIAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXT_POTENTIAL <real></USAGE>
+ <DESCRIPTION>External potential applied to the metal electrode</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>volt</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DETERM_COEFF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CALC_MATRIX</NAME>
+ <DESCRIPTION>Calculates image matrix and solves linear set of equations</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ITERATIVE</NAME>
+ <DESCRIPTION>Uses an iterative scheme to calculate the coefficients</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DETERM_COEFF ITERATIVE</USAGE>
+ <DESCRIPTION>Specifies how the coefficients are determined.</DESCRIPTION>
+ <DEFAULT_VALUE>CALC_MATRIX</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_IMAGE_MATRIX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_IMAGE_MATRIX</USAGE>
+ <DESCRIPTION>Restart the image matrix. Useful when calculating coefficients iteratively (the image matrix is used as preconditioner in that case)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IMAGE_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IMAGE_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the image matrix used as preconditioner in the iterative scheme</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options specific of the QMMM code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIPOLE</NAME>
+ <DESCRIPTION>Controls the printing of the DIPOLE in a QM/MM calculations. It requires that the DIPOLE calculations is requested both for the QS and for the MM part.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PGF</NAME>
+ <DESCRIPTION>Controls the printing of the gaussian expansion basis set of the electrostatic potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POTENTIAL</NAME>
+ <DESCRIPTION>Controls the printing of the QMMM potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>MM_ELPOT_QMMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MM_POTENTIAL</NAME>
+ <DESCRIPTION>Controls the printing of the MM unidimensional potential on file</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>MM_ELPOT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>QMMM_MATRIX</NAME>
+ <DESCRIPTION>Controls the printing of the QMMM 1 electron Hamiltonian Matrix for methods like semiempirical and DFTB</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the banner of the MM program</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the periodic boundary condition.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GRID_INFORMATION</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the PW grid structures for PERIODIC qm/mm calculations.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DERIVATIVES</NAME>
+ <DESCRIPTION>Print all derivatives after QM/MM calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>QMMM_CHARGES</NAME>
+ <DESCRIPTION>Print all charges generating the QM/MM potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>QMMM_LINK_INFO</NAME>
+ <DESCRIPTION>Print all information on QM/MM links</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>QS_DERIVATIVES</NAME>
+ <DESCRIPTION>Print QM derivatives after QS calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>IMAGE_CHARGE_INFO</NAME>
+ <DESCRIPTION>Prints image charge coefficients and detailed energy info</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>IMAGE_CHARGE_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of the restart file for the image matrix when using the iterative scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EP</NAME>
+ <DESCRIPTION>parameter needed by an ep calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LIN_SOLV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LIN_SOLV</USAGE>
+ <DESCRIPTION>Requested convergence of the linear solver (for psi1)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROTATE</USAGE>
+ <DESCRIPTION>If rotations from a unique set of coefficients should be used or if single molecule optimizations generate it</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_COEFFS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_COEFFS 1.0 0.0 ...</USAGE>
+ <DESCRIPTION>Starting coefficients for roatation based ep</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">E0_ONLY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>E0_ONLY</USAGE>
+ <DESCRIPTION>If only e0 should be calculated</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMP_INPUT</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMP_INPUT comp.inp</USAGE>
+ <DESCRIPTION>Path to the input to be used for the component of the main system</DESCRIPTION>
+ <DEFAULT_VALUE>comp.inp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AT_PER_MOL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>at_per_mol 3</USAGE>
+ <DESCRIPTION>Number of atoms in each molecule (at the moment only uniform system cam be handled)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options for an EP calculation.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Controls the printing of the various energies</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RUN_INFO</NAME>
+ <DESCRIPTION>Prints various informations on the progress of the ep calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LIN_SOLV</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>lin_solv</USAGE>
+ <DESCRIPTION>print the linear solver progress</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EP_MATRIXES</NAME>
+ <DESCRIPTION>Prints various matrixes of an ep calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSI0</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>psi0</USAGE>
+ <DESCRIPTION>print the value of the psi0 matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSI0_BLOCKS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>psi0_blocks</USAGE>
+ <DESCRIPTION>print the value of the blocs of the psi0 matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSI1</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>psi1</USAGE>
+ <DESCRIPTION>print the value of the psi1 matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MO_S_INV</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mo_s_inv</USAGE>
+ <DESCRIPTION>print the value of the inverse of the mo overlap matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EP_RHO_CUBE</NAME>
+ <DESCRIPTION>Prints out a cube file with the calculated rho</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>EP_RHO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO0</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>rho0 OFF</USAGE>
+ <DESCRIPTION>print the cube of rho0,the psi0 derived density matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO1</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>rho1 F</USAGE>
+ <DESCRIPTION>print the value of the blocs of rho1, the psi1 (and psi0) derived density matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MO_S_INV</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>mo_s_inv</USAGE>
+ <DESCRIPTION>print the value of the inverse of the mo overlap matrix</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>EIP</NAME>
+ <DESCRIPTION>This section contains all information to run an Empirical Interatomic Potential (EIP) calculation.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">EIP_MODEL</NAME>
+ <NAME type="alias">EIP-MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BAZANT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EDIP</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LENOSKY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EIP_MODEL BAZANT</USAGE>
+ <DESCRIPTION>Selects the empirical interaction potential model</DESCRIPTION>
+ <DEFAULT_VALUE>LENOSKY</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in EIP code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGIES</NAME>
+ <DESCRIPTION>Controls the printing of the EIP energies.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGIES_VAR</NAME>
+ <DESCRIPTION>Controls the printing of the variance of the EIP energies.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCES</NAME>
+ <DESCRIPTION>Controls the printing of the EIP forces.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COORD_AVG</NAME>
+ <DESCRIPTION>Controls the printing of the average coordination number.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COORD_VAR</NAME>
+ <DESCRIPTION>Controls the printing of the variance of the coordination number.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COUNT</NAME>
+ <DESCRIPTION>Controls the printing of the number of function calls.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BSSE</NAME>
+ <DESCRIPTION>This section is used to set up the BSSE calculation. It also requires that for each atomic kind X a kind X_ghost is present, with the GHOST keyword specified, in addition to the other required fields.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAGMENT</NAME>
+ <DESCRIPTION>Specify the atom number belonging to this fragment.</DESCRIPTION>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atoms.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CONFIGURATION</NAME>
+ <DESCRIPTION>Specify additional parameters for the combinatorial configurations.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">GLB_CONF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GLB_CONF {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the global configuration using 1 or 0.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">SUB_CONF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUB_CONF {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the subconfiguration using 1 or 0 belonging to the global configuration.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLICITY</NAME>
+ <NAME type="alias">MULTIP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLICITY 3</USAGE>
+ <DESCRIPTION>Specify for each fragment the multiplicity. Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE -1</USAGE>
+ <DESCRIPTION>The total charge for each fragment.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAGMENT_ENERGIES</NAME>
+ <DESCRIPTION>This section contains the energies of the fragments already computed. It is useful as a summary and specifically for restarting BSSE runs.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{REAL}</USAGE>
+ <DESCRIPTION>The energy computed for each fragment</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in BSSE code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of the restart file during BSSE runs.By default the restart is updated after each configuration calculation is completed.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SUBSYS</NAME>
+ <DESCRIPTION>a subsystem: coordinates, topology, molecules and cell</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RNG_INIT</NAME>
+ <DESCRIPTION>Information to initialize the parallel random number generator streams</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{RNG record string}</USAGE>
+ <DESCRIPTION>Specify an initial RNG stream record</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CELL</NAME>
+ <DESCRIPTION>Input parameters needed to set up the CELL.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 10.000 0.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B 0.000 10.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C 0.000 0.000 10.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABC 10.000 10.000 10.000</USAGE>
+ <DESCRIPTION>Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_BETA_GAMMA</NAME>
+ <NAME type="alias">ANGLES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0</USAGE>
+ <DESCRIPTION>Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E+01 9.00000000E+01 9.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>deg</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Possibility to read the cell from an external file</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Cell info in the CP2K native format.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XSC</NAME>
+ <DESCRIPTION>Cell info in the XSC format (NAMD)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_FORMAT (CP2K|XSC)</USAGE>
+ <DESCRIPTION>Specify the format of the cell file (if used)</DESCRIPTION>
+ <DEFAULT_VALUE>CP2K</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_UNIT_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_UNIT_CELL 1 1 1</USAGE>
+ <DESCRIPTION>Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No cell symmetry</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRICLINIC</NAME>
+ <DESCRIPTION>Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MONOCLINIC</NAME>
+ <DESCRIPTION>Monoclinic (a ≠ b ≠ c ≠ a, α = γ = 90°, β ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ORTHORHOMBIC</NAME>
+ <DESCRIPTION>Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AB</NAME>
+ <DESCRIPTION>Tetragonal (a = b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AC</NAME>
+ <DESCRIPTION>Tetragonal (a = c ≠ b, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_BC</NAME>
+ <DESCRIPTION>Tetragonal (a ≠ b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL</NAME>
+ <DESCRIPTION>Tetragonal (alias for TETRAGONAL_AB)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RHOMBOHEDRAL</NAME>
+ <DESCRIPTION>Rhombohedral (a = b = c, α = β = γ ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HEXAGONAL</NAME>
+ <DESCRIPTION>Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Cubic (a = b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRY monoclinic</USAGE>
+ <DESCRIPTION>Imposes an initial cell symmetry.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>CELL_REF</NAME>
+ <DESCRIPTION>Input parameters needed to set up the CELL_REF.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">A</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>A 10.000 0.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector A. This defines the first column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>B 0.000 10.000 0.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector B. This defines the second column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>C 0.000 0.000 10.000</USAGE>
+ <DESCRIPTION>Specify the Cartesian components for the cell vector C. This defines the third column of the h matrix.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABC</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABC 10.000 10.000 10.000</USAGE>
+ <DESCRIPTION>Specify the lengths of the cell vectors A, B, and C, which defines the diagonal elements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is possible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA keyword or alternatively use the keywords A, B, and C. The convention is that A lies along the X-axis, B is in the XY plane.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_BETA_GAMMA</NAME>
+ <NAME type="alias">ANGLES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_BETA_GAMMA [deg] 90.0 90.0 120.0</USAGE>
+ <DESCRIPTION>Specify the angles between the vectors A, B and C when using the ABC keyword. The convention is that A lies along the X-axis, B is in the XY plane. ALPHA is the angle between B and C, BETA is the angle between A and C and GAMMA the angle between A and B.</DESCRIPTION>
+ <DEFAULT_VALUE>9.00000000E+01 9.00000000E+01 9.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>deg</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_NAME <CHARACTER></USAGE>
+ <DESCRIPTION>Possibility to read the cell from an external file</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_FILE_FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Cell info in the CP2K native format.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XSC</NAME>
+ <DESCRIPTION>Cell info in the XSC format (NAMD)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_FILE_FORMAT (CP2K|XSC)</USAGE>
+ <DESCRIPTION>Specify the format of the cell file (if used)</DESCRIPTION>
+ <DEFAULT_VALUE>CP2K</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC (x|y|z|xy|xz|yz|xyz|none)</USAGE>
+ <DESCRIPTION>Specify the directions for which periodic boundary conditions (PBC) will be applied. Important notice: This applies to the generation of the pair lists as well as to the application of the PBCs to positions. See the POISSON section to specify the periodicity used for the electrostatics. Typically the settings should be the same.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_UNIT_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_UNIT_CELL 1 1 1</USAGE>
+ <DESCRIPTION>Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the CELL specification. The same keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to affect the coordinates specification.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No cell symmetry</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRICLINIC</NAME>
+ <DESCRIPTION>Triclinic (a ≠ b ≠ c ≠ a, α ≠ β ≠ γ ≠ α ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MONOCLINIC</NAME>
+ <DESCRIPTION>Monoclinic (a ≠ b ≠ c ≠ a, α = γ = 90°, β ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ORTHORHOMBIC</NAME>
+ <DESCRIPTION>Orthorhombic (a ≠ b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AB</NAME>
+ <DESCRIPTION>Tetragonal (a = b ≠ c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_AC</NAME>
+ <DESCRIPTION>Tetragonal (a = c ≠ b, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL_BC</NAME>
+ <DESCRIPTION>Tetragonal (a ≠ b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TETRAGONAL</NAME>
+ <DESCRIPTION>Tetragonal (alias for TETRAGONAL_AB)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RHOMBOHEDRAL</NAME>
+ <DESCRIPTION>Rhombohedral (a = b = c, α = β = γ ≠ 90°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HEXAGONAL</NAME>
+ <DESCRIPTION>Hexagonal (a = b ≠ c, α = β = 90°, γ = 60°)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CUBIC</NAME>
+ <DESCRIPTION>Cubic (a = b = c, α = β = γ = 90°)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SYMMETRY monoclinic</USAGE>
+ <DESCRIPTION>Imposes an initial cell symmetry.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{{String} {Real} {Real} {Real} {String}}</USAGE>
+ <DESCRIPTION>The atomic coordinates in the format:<p><tt>ATOMIC_KIND X Y Z MOLNAME</tt></p>The <tt>MOLNAME</tt> is optional. If not provided the molecule name is internally created. All other fields after <tt>MOLNAME</tt> are simply ignored.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALED F</USAGE>
+ <DESCRIPTION>Specify if the coordinateds in input are scaled.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VELOCITY</NAME>
+ <DESCRIPTION>The velocities for simple systems or the centroid mode in PI runs, xyz format by default</DESCRIPTION>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>The atomic velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the atomic coordinates is assumed.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PINT_UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom*au_t^-1</USAGE>
+ <DESCRIPTION>Specify the units of measurement for the velocities (currently works only for the path integral code). All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>bohr*au_t^-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>KIND</NAME>
+ <DESCRIPTION>The description of the kind of the atoms (mostly for QM)</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>H</USAGE>
+ <DESCRIPTION>The name of the kind described in this section.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AUX_BASIS_SET</NAME>
+ <NAME type="alias">AUXILIARY_BASIS_SET</NAME>
+ <NAME type="alias">AUX_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUX_BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The auxliliary basis set (GTO type)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RI_AUX_BASIS_SET</NAME>
+ <NAME type="alias">RI_MP2_BASIS_SET</NAME>
+ <NAME type="alias">RI_RPA_BASIS_SET</NAME>
+ <NAME type="alias">RI_AUX_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RI_AUX_BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The RI auxliliary basis set used in WF_CORRELATION (GTO type)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AUX_BASIS_NORMALIZATION</NAME>
+ <NAME type="alias">AUXILIARY_BASIS_NORMALIZATION</NAME>
+ <NAME type="alias">AUX_BASIS_NORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WFN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVEFUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SQUARE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNDEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUX_BASIS_NORMALIZATION NO</USAGE>
+ <DESCRIPTION>The normalization of the auxliliary basis set</DESCRIPTION>
+ <DEFAULT_VALUE>UNDEFINED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LRI_BASIS_SET</NAME>
+ <NAME type="alias">LRI_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LRI_BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The local resolution of identity basis set (GTO type)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AUX_FIT_BASIS_SET</NAME>
+ <NAME type="alias">AUXILIARY_FIT_BASIS_SET</NAME>
+ <NAME type="alias">AUX_FIT_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUX_FIT_BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The auxliliary basis set (GTO type) for auxiliary density matrix method</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Guidon2010</NAME>
+ <NUMBER>103</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AUX_BASIS_FIT_NORMALIZATION</NAME>
+ <NAME type="alias">AUXILIARY_BASIS_FIT_NORMALIZATION</NAME>
+ <NAME type="alias">AUX_BASIS_FIT_NORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WFN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVEFUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SQUARE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNDEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUX_BASIS_FIT_NORMALIZATION NO</USAGE>
+ <DESCRIPTION>The normalization of the basis set for auxiliary density matrix method</DESCRIPTION>
+ <DEFAULT_VALUE>UNDEFINED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET</NAME>
+ <NAME type="alias">ORBITAL_BASIS_SET</NAME>
+ <NAME type="alias">ORB_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>VandeVondele2005</NAME>
+ <NUMBER>36</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VandeVondele2007</NAME>
+ <NUMBER>65</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEMINAL_BASIS_SET</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEMINAL_BASIS_SET NAME</USAGE>
+ <DESCRIPTION>The Geminal Gaussian basis set to be used in HF exchange fitting</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ELEC_CONF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELEC_COND n_elec(s) n_elec(p) n_elec(d) ...</USAGE>
+ <DESCRIPTION>Specifies the electronic configration used in construction the atomic initial guess (see the pseudo potential file for the default values.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_NORMALIZATION</NAME>
+ <NAME type="alias">ORBITAL_BASIS_NORMALIZATION</NAME>
+ <NAME type="alias">ORB_BASIS_NORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WFN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WAVEFUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTION</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DENSITY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SQUARE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNDEFINED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUX_BASIS_NORMALIZATION NO</USAGE>
+ <DESCRIPTION>The normalization of the auxliliary basis set</DESCRIPTION>
+ <DEFAULT_VALUE>UNDEFINED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_CORRECTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CORE_CORRECTION 1.0</USAGE>
+ <DESCRIPTION>Corrects the effective nuclear charge</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ELEMENT</NAME>
+ <NAME type="alias">ELEMENT_SYMBOL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELEMENT O</USAGE>
+ <DESCRIPTION>The element of the actual kind (if not given it is inferred from the kind name)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MASS</NAME>
+ <NAME type="alias">ATOMIC_MASS</NAME>
+ <NAME type="alias">ATOMIC_WEIGHT</NAME>
+ <NAME type="alias">WEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MASS 2.0</USAGE>
+ <DESCRIPTION>The mass of the atom (if negative or non present it is inferred from the element symbol)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL</NAME>
+ <NAME type="alias">POT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL <PSEUDO-POTENTIAL-NAME></USAGE>
+ <DESCRIPTION>The name of the pseudopotential for the defined kind.</DESCRIPTION>
+ <DEFAULT_VALUE>GTH</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Hartwigsen1998</NAME>
+ <NUMBER>41</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Krack2005</NAME>
+ <NUMBER>42</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KG_POTENTIAL</NAME>
+ <NAME type="alias">KG_POT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KG_POTENTIAL <TNADD-POTENTIAL-NAME></USAGE>
+ <DESCRIPTION>The name of the non-additive atomic kinetic energy potential.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">HARD_EXP_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HARD_EXP_RADIUS 0.9</USAGE>
+ <DESCRIPTION>The region where the hard density is supposed to be confined(GAPW)(in Bohr, default is 1.2 for H and 1.512 otherwise)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_RAD_LOCAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_RAD_LOCAL 15.0</USAGE>
+ <DESCRIPTION>Max radius for the basis functions used to generate the local projectors in GAPW [Bohr]</DESCRIPTION>
+ <DEFAULT_VALUE>2.45664397E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RHO0_EXP_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RHO_EXP_RADIUS 0.9</USAGE>
+ <DESCRIPTION>the radius which defines the atomic region where the hard compensation density is confined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals HARD_EXP_RADIUS)</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LEBEDEV_GRID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LEBEDEV_GRID 40</USAGE>
+ <DESCRIPTION>The number of points for the angular part of the local grid (GAPW)</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RADIAL_GRID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RADIAL_GRID 70</USAGE>
+ <DESCRIPTION>The number of points for the radial part of the local grid (GAPW)</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_SCP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA_SCP 0.2</USAGE>
+ <DESCRIPTION>The polarizability for scalar-isotropic polarization using SCP with FIST as the driver</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">I_SCP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>I_SCP 0.2</USAGE>
+ <DESCRIPTION>The dispersion parameter for scalar-isotropic polarization using SCP with FIST as the driver</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_RADIUS {real}</USAGE>
+ <DESCRIPTION>Defines the radius of the electrostatic multipole of the atom in Fist. This radius applies to the charge, the dipole and the quadrupole. When zero, the atom is treated as a point multipole, otherwise it is treated as a Gaussian charge distribution with the given radius: p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization constant. In the core-shell model, only the shell is treated as a Gaussian and the core is always a point charge.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DFTB3_PARAM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DFTB3_PARAM 0.2</USAGE>
+ <DESCRIPTION>The third order parameter (derivative of hardness) used in diagonal DFTB3 correction.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SE_P_ORBITALS_ON_H</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SE_P_ORBITALS_ON_H</USAGE>
+ <DESCRIPTION>Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. This keyword applies only when the KIND is specifying an Hydrogen element. In all other cases is simply ignored.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GPW_TYPE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GPW_TYPE</USAGE>
+ <DESCRIPTION>Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GHOST</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GHOST</USAGE>
+ <DESCRIPTION>This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or nuclear charge.Useful to just have the basis set at that position (BSSE calculations),or to have a non-interacting particle with BASIS_SET NONE</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NO_OPTIMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NO_OPTIMIZE</USAGE>
+ <DESCRIPTION>Skip optimization of this type (used in specific basis set or potential optimization schemes</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>BASIS</NAME>
+ <DESCRIPTION>Section used to specify a general basis set for QM calculations.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION><u>CP2K Basis Set Standard Format</u>
+<pre>
+Element symbol Name of the basis set Alias names
+nset (repeat the following block of lines nset times)
+n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
+a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
+a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
+ . . . . .
+ . . . . .
+ . . . . .
+a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
+a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
+
+
+nset : Number of exponent sets
+n : Principle quantum number (only for orbital label printing)
+lmax : Maximum angular momentum quantum number l
+lmin : Minimum angular momentum quantum number l
+nshell(l): Number of shells for angular momentum quantum number l
+a : Exponent
+c : Contraction coefficient
+</pre>
+Source: ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GEMINAL</NAME>
+ <DESCRIPTION>Section used to specify a geminal basis set for QM calculations.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K Basis Set Standard Format</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>POTENTIAL</NAME>
+ <DESCRIPTION>Section used to specify Potentials.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K Pseudo Potential Standard Format (GTH, ALL)</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>KG_POTENTIAL</NAME>
+ <DESCRIPTION>Section used to specify KG Potentials.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K KG TNADD Potential Standard Format (TNADD)</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DFT_PLUS_U</NAME>
+ <DESCRIPTION>Define the parameters for a DFT+U run</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&DFT_PLUS_U ON</USAGE>
+ <DESCRIPTION>Controls the activation of the DFT+U section</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L 2</USAGE>
+ <DESCRIPTION>Angular momentum quantum number of theorbitals to which the correction is applied</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">U_MINUS_J</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>U_MINUS_J [eV] 1.4</USAGE>
+ <DESCRIPTION>Effective parameter U(eff) = U - J</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">U_RAMPING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>U_RAMPING [eV] 0.1</USAGE>
+ <DESCRIPTION>Increase the effective U parameter stepwise using the specified increment until the target value given by U_MINUS_J is reached.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_U_RAMPING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_U_RAMPING 1.0E-6</USAGE>
+ <DESCRIPTION>Threshold value (SCF convergence) for incrementing the effective U value when U ramping is active.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INIT_U_RAMPING_EACH_SCF</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INIT_U_RAMPING_EACH_SCF on</USAGE>
+ <DESCRIPTION>Set the initial U ramping value to zero before each wavefunction optimisation. The default is to apply U ramping only for the initial wavefunction optimisation.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>ENFORCE_OCCUPATION</NAME>
+ <DESCRIPTION>Enforce and control a special (initial) orbital occupation. Note, this feature works only for the methods MULLIKEN and LOWDIN. It should only be used to prepare an initial configuration. An inadequate parameter choice can easily inhibit SCF convergence.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&ENFORCE_OCCUPATION ON</USAGE>
+ <DESCRIPTION>Controls the activation of the ENFORCE_OCCUPATION section</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ORBITALS</NAME>
+ <NAME type="alias">M</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORBITALS 0 +1 -1</USAGE>
+ <DESCRIPTION>Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in the range -L to L defining the M values of the spherical orbitals is expected.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 0.001</USAGE>
+ <DESCRIPTION>The occupation constraint is enforced until this threshold value for the SCF convergence criterion is reached</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_SCF 5</USAGE>
+ <DESCRIPTION>The occupation constraint is applied for this number of initial SCF iterations</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SMEAR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SMEAR ON</USAGE>
+ <DESCRIPTION>The occupation constraint is applied with smearing</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BS</NAME>
+ <DESCRIPTION>Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum channels. It works only with GUESS ATOMIC.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&BS ON</USAGE>
+ <DESCRIPTION>controls the activation of the BS section</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <SECTION required="yes" repeats="no">
+ <NAME>ALPHA</NAME>
+ <DESCRIPTION>alpha spin</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEL 2</USAGE>
+ <DESCRIPTION>Orbital ccupation change per angular momentum quantum number.In unrestricted calculations applied to spin alpha.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <NAME type="alias">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L 2</USAGE>
+ <DESCRIPTION>Angular momentum quantum number of theorbitals whose occupation is changed</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <NAME type="alias">N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N 2</USAGE>
+ <DESCRIPTION>Principal quantum number of theorbitals whose occupation is changed. Default is the first not occupied</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BETA</NAME>
+ <DESCRIPTION>beta spin</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NEL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NEL 2</USAGE>
+ <DESCRIPTION>Orbital ccupation change per angular momentum quantum number.Applied to spin beta and active only in unrestricted calculations.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L 2</USAGE>
+ <DESCRIPTION>Angular momentum quantum number of theorbitals of beta spin whose occupation is changed.Active only for unrestricted calculations</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N 2</USAGE>
+ <DESCRIPTION>Principal quantum number of theorbitals of beta spin whose occupation is changed. Default is the first not occupied.Active only for unrestricted calculations</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOPOLOGY</NAME>
+ <DESCRIPTION>Section specifying information regarding how to handle the topology for classical runs.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Read MM charges from the OCCUP field of PDB file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Read MM charges from the BETA field of PDB file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Read MM charges from the very last field of PDB file (starting from column 81). No limitations of number of digits.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARA_RES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARA_RES logical</USAGE>
+ <DESCRIPTION>For a protein, each residue is now considered a molecule</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOL_CHECK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MOL_CHECK logical</USAGE>
+ <DESCRIPTION>Check molecules have the same number of atom and names.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_G96_VELOCITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_G96_VELOCITY logical</USAGE>
+ <DESCRIPTION>Use the velocities in the G96 coordinate files as the starting velocity</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <NAME type="alias">COORD_FILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename that contains coordinates.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_FORMAT</NAME>
+ <NAME type="alias">COORDINATE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>Coordinates read in the &COORD section of the input file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Coordinates provided through a PDB file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Coordinates provided through an XYZ file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Coordinates provided through a GROMOS96 file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CRD</NAME>
+ <DESCRIPTION>Coordinates provided through an AMBER file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CIF</NAME>
+ <DESCRIPTION>Coordinates provided through a CIF (Crystallographic Information File) file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XTL</NAME>
+ <DESCRIPTION>Coordinates provided through a XTL (MSI native) file format</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CP2K</NAME>
+ <DESCRIPTION>Read the coordinates in CP2K &COORD section format from an external file. NOTE: This file will be overwritten with the latest coordinates.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_FORMAT (OFF|PDB|XYZ|G96|CRD|CIF|XTL|CP2K)</USAGE>
+ <DESCRIPTION>Set up the way in which coordinates will be read.</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_ATOMS</NAME>
+ <NAME type="alias">NATOMS</NAME>
+ <NAME type="alias">NATOM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NATOMS 768000</USAGE>
+ <DESCRIPTION>Optionally define the number of atoms read from an external file (see COORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CONN_FILE_NAME</NAME>
+ <NAME type="alias">CONN_FILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONN_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename that contains the molecular connectivity.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONN_FILE_FORMAT</NAME>
+ <NAME type="alias">CONNECTIVITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PSF</NAME>
+ <DESCRIPTION>Use a PSF file to determine the connectivity. (support standard CHARMM/XPLOR and EXT CHARMM)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UPSF</NAME>
+ <DESCRIPTION>Read a PSF file in an unformatted way (useful for not so standard PSF).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOL_SET</NAME>
+ <DESCRIPTION>Use multiple PSF (for now...) files to generate the whole sytem.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GENERATE</NAME>
+ <DESCRIPTION>Use a simple distance criteria. (Look at keyword BONDPARM)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>Do not generate molecules. (e.g. for QS or ill defined systems)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Use GROMOS G87 topology file.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Use GROMOS G96 topology file.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER</NAME>
+ <DESCRIPTION>Allows the definition of molecules and residues based on the 5th and 6th column of the COORD section. This option can be handy for the definition of molecules with QS or to save memory in the case of very large systems (use PARA_RES off).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)</USAGE>
+ <DESCRIPTION>Ways to determine and generate a molecules. Default is to use GENERATE</DESCRIPTION>
+ <DEFAULT_VALUE>GENERATE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISABLE_EXCLUSION_LISTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISABLE_EXCLUSION_LISTS</USAGE>
+ <DESCRIPTION>Do not build any exclusion lists.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_VDW</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>1-1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_VDW (1-1||1-2||1-3||1-4)</USAGE>
+ <DESCRIPTION>Specifies which kind of Van der Waals interaction to skip.</DESCRIPTION>
+ <DEFAULT_VALUE>1-3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCLUDE_EI</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>1-1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>1-4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCLUDE_EI (1-1||1-2||1-3||1-4)</USAGE>
+ <DESCRIPTION>Specifies which kind of Electrostatic interaction to skip.</DESCRIPTION>
+ <DEFAULT_VALUE>1-3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AUTOGEN_EXCLUDE_LISTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AUTOGEN_EXCLUDE_LISTS logical</USAGE>
+ <DESCRIPTION>When True, the exclude lists are solely based on the bond data in the topology. The (minimal) number of bonds between two atoms is used to determine if the atom pair is added to an exclusion list. When False, 1-2 exclusion is based on bonds in the topology, 1-3 exclusion is based on bonds and bends in the topology, 1-4 exclusion is based on bonds, bends and dihedrals in the topology. This implies that a missing dihedral in the topology will cause the corresponding 1-4 pair not to be in the exclusion list, in case 1-4 exclusion is requested for VDW or EI interactions.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MULTIPLE_UNIT_CELL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MULTIPLE_UNIT_CELL 1 1 1</USAGE>
+ <DESCRIPTION>Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell specification.</DESCRIPTION>
+ <DEFAULT_VALUE>1 1 1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY_PROGRESSION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>This keyword is quite technical and should normally not be changed by the user. It affects the memory allocation during the construction of the topology. It does NOT affect the memory used once the topology is built.</DESCRIPTION>
+ <DEFAULT_VALUE>1.20000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DUMP_PDB</NAME>
+ <DESCRIPTION>controls the dumping of the PDB at the starting geometry</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>dump</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DUMP_PSF</NAME>
+ <DESCRIPTION>controls the dumping of the PSF connectivity</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>dump</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXCLUDE_VDW_LIST</NAME>
+ <DESCRIPTION>Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is present the 1-2 exclusion is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 interactions.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BOND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BOND {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Specify the atom kinds involved in the bond for which 1-2 exclusion holds.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXCLUDE_EI_LIST</NAME>
+ <DESCRIPTION>Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is present the 1-2 exclusion is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 interactions.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BOND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BOND {KIND1} {KIND2}</USAGE>
+ <DESCRIPTION>Specify the atom kinds involved in the bond for which 1-2 exclusion holds.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CENTER_COORDINATES</NAME>
+ <DESCRIPTION>Allows centering the coordinates of the system in the box. The centering point can be defined by the user.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&CENTER_COORDINATES T</USAGE>
+ <DESCRIPTION>Controls the activation of the centering method</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CENTER_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the point used for centering the coordinates. Default is to center the system in cell/2.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>GENERATE</NAME>
+ <DESCRIPTION>Setup of keywords controlling the generation of the connectivity</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REORDER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REORDER <LOGICAL></USAGE>
+ <DESCRIPTION>Reorder a list of atomic coordinates into order so it can be packed correctly.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CREATE_MOLECULES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CREATE_MOLECULES <LOGICAL></USAGE>
+ <DESCRIPTION>Create molecules names and definition. Can be used to override the molecules specifications of a possible input connectivity or to create molecules specifications for file types as XYZ, missing of molecules definitions.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BONDPARM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COVALENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VDW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BONDPARM (COVALENT||VDW)</USAGE>
+ <DESCRIPTION>Used in conjunction with BONDPARM_FACTOR to help determine wheather there is bonding between two atoms based on a distance criteria. Can use covalent radii information or VDW radii information</DESCRIPTION>
+ <DEFAULT_VALUE>COVALENT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BONDPARM_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>bondparm_factor {real}</USAGE>
+ <DESCRIPTION>Used in conjunction with BONDPARM to help determine wheather there is bonding between two atoms based on a distance criteria.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BONDLENGTH_MAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BONDLENGTH_MAX <real></USAGE>
+ <DESCRIPTION>Maximum distance to generate neighbor lists to build connectivity</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BONDLENGTH_MIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BONDLENGTH_MIN <real></USAGE>
+ <DESCRIPTION>Minimum distance to generate neighbor lists to build connectivity</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>BOND</NAME>
+ <DESCRIPTION>Section used to add/remove bonds in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ADD</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REMOVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&BOND (ADD|REMOVE)</USAGE>
+ <DESCRIPTION>controls the activation of the bond</DESCRIPTION>
+ <DEFAULT_VALUE>ADD</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies two atomic index united by a covalent bond</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>ANGLE</NAME>
+ <DESCRIPTION>Section used to add/remove angles in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ADD</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REMOVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&ANGLE (ADD|REMOVE)</USAGE>
+ <DESCRIPTION>controls the activation of the bond</DESCRIPTION>
+ <DEFAULT_VALUE>ADD</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies two atomic index united by a covalent bond</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Section used to add/remove torsion in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ADD</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REMOVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&TORSION (ADD|REMOVE)</USAGE>
+ <DESCRIPTION>controls the activation of the bond</DESCRIPTION>
+ <DEFAULT_VALUE>ADD</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies two atomic index united by a covalent bond</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>IMPROPER</NAME>
+ <DESCRIPTION>Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ADD</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REMOVE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&IMPROPER (ADD|REMOVE)</USAGE>
+ <DESCRIPTION>controls the activation of the bond</DESCRIPTION>
+ <DEFAULT_VALUE>ADD</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies two atomic index united by a covalent bond</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ISOLATED_ATOMS</NAME>
+ <DESCRIPTION> This section specifies the atoms that one considers isolated. Useful when present ions in solution.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST {integer}</USAGE>
+ <DESCRIPTION>Specifies a list of atomic indexes of the isolated ion</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>This section specifies the input parameters for the construction of neighbor lists.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERLET_SKIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERLET_SKIN {real}</USAGE>
+ <DESCRIPTION>Defines the Verlet Skin for the generation of the neighbor lists</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NEIGHBOR_LISTS_FROM_SCRATCH</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>neighbor_lists_from_scratch logical</USAGE>
+ <DESCRIPTION>This keyword enables the building of the neighbouring list from scratch.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_CHECK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_CHECK</USAGE>
+ <DESCRIPTION>This keyword enables the check that two atoms are never below the minimum value used to construct the splines during the construction of the neighbouring list. Disabling this keyword avoids CP2K to abort in case two atoms are below the minimum value of the radius used to generate the splines.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options in GENERATE code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NEIGHBOR_LISTS</NAME>
+ <DESCRIPTION>Activates the printing of the neighbor lists used for generating the connectivity.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SUBCELL</NAME>
+ <DESCRIPTION>Activates the printing of the subcells used for thegeneration of neighbor lists for connectivity.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MOL_SET</NAME>
+ <DESCRIPTION>Specify the connectivity of a full system specifying the connectivity of the fragments of the system.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>MOLECULE</NAME>
+ <DESCRIPTION>Specify information about the connectivity of single molecules</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NMOL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NMOL {integer}</USAGE>
+ <DESCRIPTION>number of molecules</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CONN_FILE_NAME</NAME>
+ <NAME type="alias">CONN_FILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONN_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename that contains the molecular connectivity.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONN_FILE_FORMAT</NAME>
+ <NAME type="alias">CONNECTIVITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PSF</NAME>
+ <DESCRIPTION>Use a PSF file to determine the connectivity. (support standard CHARMM/XPLOR and EXT CHARMM)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UPSF</NAME>
+ <DESCRIPTION>Read a PSF file in an unformatted way (useful for not so standard PSF).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOL_SET</NAME>
+ <DESCRIPTION>Use multiple PSF (for now...) files to generate the whole sytem.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GENERATE</NAME>
+ <DESCRIPTION>Use a simple distance criteria. (Look at keyword BONDPARM)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>Do not generate molecules. (e.g. for QS or ill defined systems)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G87</NAME>
+ <DESCRIPTION>Use GROMOS G87 topology file.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>G96</NAME>
+ <DESCRIPTION>Use GROMOS G96 topology file.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>AMBER</NAME>
+ <DESCRIPTION>Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER</NAME>
+ <DESCRIPTION>Allows the definition of molecules and residues based on the 5th and 6th column of the COORD section. This option can be handy for the definition of molecules with QS or to save memory in the case of very large systems (use PARA_RES off).</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)</USAGE>
+ <DESCRIPTION>Ways to determine and generate a molecules. Default is to use GENERATE</DESCRIPTION>
+ <DEFAULT_VALUE>PSF</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MERGE_MOLECULES</NAME>
+ <DESCRIPTION>Enables the creation of connecting bridges (bonds, angles, torsions, impropers) between the two or more molecules defined with independent connectivity.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BONDS</NAME>
+ <DESCRIPTION>Defines new bonds</DESCRIPTION>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer}</USAGE>
+ <DESCRIPTION>Two integer indexes per line defining the new bond. Indexes must be relative to the full system and not to the single molecules</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLES</NAME>
+ <DESCRIPTION>Defines new angles</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer} {Integer}</USAGE>
+ <DESCRIPTION>Three integer indexes per line defining the new angle Indexes must be relative to the full system and not to the single molecules</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TORSIONS</NAME>
+ <DESCRIPTION>Defines new torsions</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer} {Integer} {Integer}</USAGE>
+ <DESCRIPTION>Four integer indexes per line defining the new torsion Indexes must be relative to the full system and not to the single molecules</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>IMPROPERS</NAME>
+ <DESCRIPTION>Defines new impropers</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Integer} {Integer} {Integer} {Integer}</USAGE>
+ <DESCRIPTION>Four integer indexes per line defining the new improper Indexes must be relative to the full system and not to the single molecules</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>COLVAR</NAME>
+ <DESCRIPTION>This section specifies the nature of the collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE</NAME>
+ <DESCRIPTION>Section to define the distance as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the distance.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AXIS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the axes along which the colvar should be evaluated</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE</NAME>
+ <DESCRIPTION>Section to define the angle as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the angle.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Section to define the torsion as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the torsion.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORDINATION</NAME>
+ <DESCRIPTION>Section to define the coordination number as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO_B</NAME>
+ <NAME type="alias">POINTS_TO_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO_B {integer} {integer} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO_B</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO_B {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0_B</NAME>
+ <NAME type="alias">R_0_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0_B {real}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN_B</NAME>
+ <NAME type="alias">EXPON_NUMERATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND_B</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>POPULATION</NAME>
+ <DESCRIPTION>Section to define the population of specie as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N0</NAME>
+ <NAME type="alias">N_0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n0 {integer}</USAGE>
+ <DESCRIPTION>Specify the n0 parameter that sets the coordination of the species.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Specify the gaussian width of used to build the population istogram.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GYRATION_RADIUS</NAME>
+ <DESCRIPTION>Section to define the gyration radius as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points defyining the gyration radius variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms defining the gyration radius.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_POINT_PLANE</NAME>
+ <DESCRIPTION>Section to define the distance of a point from a plane as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS_PLANE</NAME>
+ <NAME type="alias">POINTS_PLANE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_PLANE <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM_POINT</NAME>
+ <NAME type="alias">POINT_POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_POINT <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the atom/point index defining the point.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE_PLANE_PLANE</NAME>
+ <DESCRIPTION>This section defines the angle between two planes as a collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PLANE</NAME>
+ <DESCRIPTION>This section defines the plane. When using this colvar, two plane section must be defined!</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEF_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMS</NAME>
+ <DESCRIPTION>Plane defined by the position of 3 atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VECTOR</NAME>
+ <DESCRIPTION>Plane defined by a fixed normal vector</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEF_TYPE ATOMS</USAGE>
+ <DESCRIPTION>Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of 3 atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NORMAL_VECTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NORMAL_VECTOR 0.0 1.0 0.0</USAGE>
+ <DESCRIPTION>Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOND_ROTATION</NAME>
+ <DESCRIPTION>Section to define the rotation of a bond/line with respect toanother bond/line</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_FUNCTION</NAME>
+ <DESCRIPTION>Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COEFFICIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFFICIENT {real}</USAGE>
+ <DESCRIPTION>Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QPARM</NAME>
+ <DESCRIPTION>Section to define the Q parameter (crystalline order parameter) as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Specifies the distance cutoff for neighbors.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L {integer}</USAGE>
+ <DESCRIPTION>Specifies the L spherical harmonics from Ylm.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA {real}</USAGE>
+ <DESCRIPTION>Specifies the width of the Fermi-Dirac style smearing around RCUT.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HYDRONIUM</NAME>
+ <DESCRIPTION>Section to define the formation of a hydronium as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">OXYGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OXYGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">HYDROGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HYDROGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROO</NAME>
+ <NAME type="alias">R_OO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROO {real}</USAGE>
+ <DESCRIPTION>Specify the ROO parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNO</NAME>
+ <NAME type="alias">EXPON_NUMERATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNO</NAME>
+ <NAME type="alias">EXPON_DENOMINATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROH</NAME>
+ <NAME type="alias">R_OH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROH {real}</USAGE>
+ <DESCRIPTION>Specify the ROH parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNH</NAME>
+ <NAME type="alias">EXPON_NUMERATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNH</NAME>
+ <NAME type="alias">EXPON_DENOMINATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NH</NAME>
+ <NAME type="alias">NHTEST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NH {real}</USAGE>
+ <DESCRIPTION>Specify the NH parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>p {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>q {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <NAME type="alias">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specify the LAMBDA parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RMSD</NAME>
+ <DESCRIPTION>Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WEIGHT_LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>weightS {real} {real} ..</USAGE>
+ <DESCRIPTION>Specify weights of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame (number of frames can be either 1 or 2)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_DIAG</NAME>
+ <DESCRIPTION>Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <NAME type="alias">POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atom/point.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABSOLUTE_POSITION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABSOLUTE_POSITION</USAGE>
+ <DESCRIPTION>If enabled, the absolute position of the atoms will be used.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_OUTERDIAG</NAME>
+ <DESCRIPTION>Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atoms/points A and B.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_A</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom A.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_B</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom B.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>U</NAME>
+ <DESCRIPTION>Section to define the energy as a generalized collective variable.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ENERGY_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the functional form of the collective variable in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>WC</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HBP</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for shifting each term in the sum</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPOINTS {integer}</USAGE>
+ <DESCRIPTION>The number of points in the path</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RING_PUCKERING</NAME>
+ <DESCRIPTION>Section to define general ring puckering collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATE {integer}</USAGE>
+ <DESCRIPTION>Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CONDITIONED_DISTANCE</NAME>
+ <DESCRIPTION>Section to define the conditioned distance as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_DISTANCE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_DISTANCE {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points from which the distance is computed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the lambda parameter at the exponent of the conditioned distance function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>REACTION_PATH</NAME>
+ <DESCRIPTION>Section defining a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space orthogonal to the reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of the function see cited literature.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Branduardi2007</NAME>
+ <NUMBER>90</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTANCES_RMSD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCES_RMSD T</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMSD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMSD T</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION (sin(T+2)+2*T)</USAGE>
+ <DESCRIPTION>Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VARIABLE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLE T</USAGE>
+ <DESCRIPTION>Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE {real}</USAGE>
+ <DESCRIPTION>Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE <REAL> <REAL></USAGE>
+ <DESCRIPTION>The range of VARIABLE used for the parametrisation.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>COLVAR</NAME>
+ <DESCRIPTION>This section specifies the nature of the collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE</NAME>
+ <DESCRIPTION>Section to define the distance as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the distance.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AXIS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the axes along which the colvar should be evaluated</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE</NAME>
+ <DESCRIPTION>Section to define the angle as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the angle.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Section to define the torsion as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the torsion.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORDINATION</NAME>
+ <DESCRIPTION>Section to define the coordination number as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO_B</NAME>
+ <NAME type="alias">POINTS_TO_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO_B {integer} {integer} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO_B</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO_B {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0_B</NAME>
+ <NAME type="alias">R_0_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0_B {real}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN_B</NAME>
+ <NAME type="alias">EXPON_NUMERATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND_B</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>POPULATION</NAME>
+ <DESCRIPTION>Section to define the population of specie as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N0</NAME>
+ <NAME type="alias">N_0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n0 {integer}</USAGE>
+ <DESCRIPTION>Specify the n0 parameter that sets the coordination of the species.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Specify the gaussian width of used to build the population istogram.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GYRATION_RADIUS</NAME>
+ <DESCRIPTION>Section to define the gyration radius as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points defyining the gyration radius variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms defining the gyration radius.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_POINT_PLANE</NAME>
+ <DESCRIPTION>Section to define the distance of a point from a plane as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS_PLANE</NAME>
+ <NAME type="alias">POINTS_PLANE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_PLANE <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM_POINT</NAME>
+ <NAME type="alias">POINT_POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_POINT <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the atom/point index defining the point.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE_PLANE_PLANE</NAME>
+ <DESCRIPTION>This section defines the angle between two planes as a collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PLANE</NAME>
+ <DESCRIPTION>This section defines the plane. When using this colvar, two plane section must be defined!</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEF_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMS</NAME>
+ <DESCRIPTION>Plane defined by the position of 3 atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VECTOR</NAME>
+ <DESCRIPTION>Plane defined by a fixed normal vector</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEF_TYPE ATOMS</USAGE>
+ <DESCRIPTION>Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of 3 atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NORMAL_VECTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NORMAL_VECTOR 0.0 1.0 0.0</USAGE>
+ <DESCRIPTION>Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOND_ROTATION</NAME>
+ <DESCRIPTION>Section to define the rotation of a bond/line with respect toanother bond/line</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_FUNCTION</NAME>
+ <DESCRIPTION>Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COEFFICIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFFICIENT {real}</USAGE>
+ <DESCRIPTION>Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QPARM</NAME>
+ <DESCRIPTION>Section to define the Q parameter (crystalline order parameter) as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Specifies the distance cutoff for neighbors.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L {integer}</USAGE>
+ <DESCRIPTION>Specifies the L spherical harmonics from Ylm.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA {real}</USAGE>
+ <DESCRIPTION>Specifies the width of the Fermi-Dirac style smearing around RCUT.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HYDRONIUM</NAME>
+ <DESCRIPTION>Section to define the formation of a hydronium as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">OXYGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OXYGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">HYDROGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HYDROGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROO</NAME>
+ <NAME type="alias">R_OO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROO {real}</USAGE>
+ <DESCRIPTION>Specify the ROO parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNO</NAME>
+ <NAME type="alias">EXPON_NUMERATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNO</NAME>
+ <NAME type="alias">EXPON_DENOMINATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROH</NAME>
+ <NAME type="alias">R_OH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROH {real}</USAGE>
+ <DESCRIPTION>Specify the ROH parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNH</NAME>
+ <NAME type="alias">EXPON_NUMERATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNH</NAME>
+ <NAME type="alias">EXPON_DENOMINATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NH</NAME>
+ <NAME type="alias">NHTEST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NH {real}</USAGE>
+ <DESCRIPTION>Specify the NH parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>p {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>q {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <NAME type="alias">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specify the LAMBDA parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RMSD</NAME>
+ <DESCRIPTION>Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WEIGHT_LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>weightS {real} {real} ..</USAGE>
+ <DESCRIPTION>Specify weights of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame (number of frames can be either 1 or 2)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_DIAG</NAME>
+ <DESCRIPTION>Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <NAME type="alias">POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atom/point.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABSOLUTE_POSITION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABSOLUTE_POSITION</USAGE>
+ <DESCRIPTION>If enabled, the absolute position of the atoms will be used.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_OUTERDIAG</NAME>
+ <DESCRIPTION>Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atoms/points A and B.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_A</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom A.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_B</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom B.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>U</NAME>
+ <DESCRIPTION>Section to define the energy as a generalized collective variable.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ENERGY_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the functional form of the collective variable in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>WC</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HBP</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for shifting each term in the sum</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPOINTS {integer}</USAGE>
+ <DESCRIPTION>The number of points in the path</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RING_PUCKERING</NAME>
+ <DESCRIPTION>Section to define general ring puckering collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATE {integer}</USAGE>
+ <DESCRIPTION>Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CONDITIONED_DISTANCE</NAME>
+ <DESCRIPTION>Section to define the conditioned distance as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_DISTANCE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_DISTANCE {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points from which the distance is computed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the lambda parameter at the exponent of the conditioned distance function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of the colvar specifications</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during colvar setup.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COLVAR_FUNC_INFO</NAME>
+ <DESCRIPTION>Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MAP</NAME>
+ <DESCRIPTION>Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>PATH</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE <REAL> <REAL></USAGE>
+ <DESCRIPTION>The range of of the grid of the COLVAR.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">GRID_SPACING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE {real}</USAGE>
+ <DESCRIPTION>Distance between two gridpoints for the grid on the COLVAR</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_FROM_PATH</NAME>
+ <DESCRIPTION>Section defining the distance from a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space equidistant to the reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of the function see cited literature.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Branduardi2007</NAME>
+ <NUMBER>90</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DISTANCES_RMSD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCES_RMSD T</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMSD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMSD T</USAGE>
+ <DESCRIPTION></DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION (sin(T+2)+2*T)</USAGE>
+ <DESCRIPTION>Specifies the ith element of the vector valued function that defines the reaction path. This keyword needs to repeat exactly Q times, and the order must match the order of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be used as the target of a constraint.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VARIABLE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLE T</USAGE>
+ <DESCRIPTION>Specifies the name of the variable that parametrises the FUNCTION defining the reaction path.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specifies the exponent of the Gaussian used in the integral representation of the colvar.The shape of the space orthogonal to the reaction path is defined by this choice. In the limit of large values, it is given by the plane orthogonal to the path.In practice, modest values are required for stable numerical integration.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE {real}</USAGE>
+ <DESCRIPTION>Step size in the numerical integration, a few thousand points are common, and the proper number also depends on LAMBDA.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE <REAL> <REAL></USAGE>
+ <DESCRIPTION>The range of VARIABLE used for the parametrisation.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>COLVAR</NAME>
+ <DESCRIPTION>This section specifies the nature of the collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE</NAME>
+ <DESCRIPTION>Section to define the distance as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the distance.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AXIS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the axes along which the colvar should be evaluated</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE</NAME>
+ <DESCRIPTION>Section to define the angle as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the angle.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Section to define the torsion as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the torsion.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORDINATION</NAME>
+ <DESCRIPTION>Section to define the coordination number as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO_B</NAME>
+ <NAME type="alias">POINTS_TO_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO_B {integer} {integer} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO_B</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO_B {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0_B</NAME>
+ <NAME type="alias">R_0_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0_B {real}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN_B</NAME>
+ <NAME type="alias">EXPON_NUMERATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND_B</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>POPULATION</NAME>
+ <DESCRIPTION>Section to define the population of specie as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N0</NAME>
+ <NAME type="alias">N_0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n0 {integer}</USAGE>
+ <DESCRIPTION>Specify the n0 parameter that sets the coordination of the species.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Specify the gaussian width of used to build the population istogram.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GYRATION_RADIUS</NAME>
+ <DESCRIPTION>Section to define the gyration radius as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points defyining the gyration radius variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms defining the gyration radius.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_POINT_PLANE</NAME>
+ <DESCRIPTION>Section to define the distance of a point from a plane as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS_PLANE</NAME>
+ <NAME type="alias">POINTS_PLANE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_PLANE <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM_POINT</NAME>
+ <NAME type="alias">POINT_POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_POINT <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the atom/point index defining the point.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE_PLANE_PLANE</NAME>
+ <DESCRIPTION>This section defines the angle between two planes as a collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PLANE</NAME>
+ <DESCRIPTION>This section defines the plane. When using this colvar, two plane section must be defined!</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEF_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMS</NAME>
+ <DESCRIPTION>Plane defined by the position of 3 atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VECTOR</NAME>
+ <DESCRIPTION>Plane defined by a fixed normal vector</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEF_TYPE ATOMS</USAGE>
+ <DESCRIPTION>Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of 3 atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NORMAL_VECTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NORMAL_VECTOR 0.0 1.0 0.0</USAGE>
+ <DESCRIPTION>Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOND_ROTATION</NAME>
+ <DESCRIPTION>Section to define the rotation of a bond/line with respect toanother bond/line</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_FUNCTION</NAME>
+ <DESCRIPTION>Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COEFFICIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFFICIENT {real}</USAGE>
+ <DESCRIPTION>Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QPARM</NAME>
+ <DESCRIPTION>Section to define the Q parameter (crystalline order parameter) as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Specifies the distance cutoff for neighbors.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L {integer}</USAGE>
+ <DESCRIPTION>Specifies the L spherical harmonics from Ylm.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA {real}</USAGE>
+ <DESCRIPTION>Specifies the width of the Fermi-Dirac style smearing around RCUT.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HYDRONIUM</NAME>
+ <DESCRIPTION>Section to define the formation of a hydronium as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">OXYGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OXYGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">HYDROGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HYDROGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROO</NAME>
+ <NAME type="alias">R_OO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROO {real}</USAGE>
+ <DESCRIPTION>Specify the ROO parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNO</NAME>
+ <NAME type="alias">EXPON_NUMERATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNO</NAME>
+ <NAME type="alias">EXPON_DENOMINATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROH</NAME>
+ <NAME type="alias">R_OH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROH {real}</USAGE>
+ <DESCRIPTION>Specify the ROH parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNH</NAME>
+ <NAME type="alias">EXPON_NUMERATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNH</NAME>
+ <NAME type="alias">EXPON_DENOMINATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NH</NAME>
+ <NAME type="alias">NHTEST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NH {real}</USAGE>
+ <DESCRIPTION>Specify the NH parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>p {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>q {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <NAME type="alias">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specify the LAMBDA parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RMSD</NAME>
+ <DESCRIPTION>Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WEIGHT_LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>weightS {real} {real} ..</USAGE>
+ <DESCRIPTION>Specify weights of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame (number of frames can be either 1 or 2)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_DIAG</NAME>
+ <DESCRIPTION>Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <NAME type="alias">POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atom/point.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABSOLUTE_POSITION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABSOLUTE_POSITION</USAGE>
+ <DESCRIPTION>If enabled, the absolute position of the atoms will be used.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_OUTERDIAG</NAME>
+ <DESCRIPTION>Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atoms/points A and B.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_A</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom A.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_B</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom B.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>U</NAME>
+ <DESCRIPTION>Section to define the energy as a generalized collective variable.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ENERGY_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the functional form of the collective variable in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>WC</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HBP</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for shifting each term in the sum</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPOINTS {integer}</USAGE>
+ <DESCRIPTION>The number of points in the path</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RING_PUCKERING</NAME>
+ <DESCRIPTION>Section to define general ring puckering collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATE {integer}</USAGE>
+ <DESCRIPTION>Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CONDITIONED_DISTANCE</NAME>
+ <DESCRIPTION>Section to define the conditioned distance as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_DISTANCE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_DISTANCE {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points from which the distance is computed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the lambda parameter at the exponent of the conditioned distance function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of the colvar specifications</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during colvar setup.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COLVAR_FUNC_INFO</NAME>
+ <DESCRIPTION>Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MAP</NAME>
+ <DESCRIPTION>Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR has to be specified again in the same order as they are in the input.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>PATH</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE <REAL> <REAL></USAGE>
+ <DESCRIPTION>The range of of the grid of the COLVAR.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">GRID_SPACING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE {real}</USAGE>
+ <DESCRIPTION>Distance between two gridpoints for the grid on the COLVAR</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COMBINE_COLVAR</NAME>
+ <DESCRIPTION>Allows the possibility to combine several COLVARs into one COLVAR with a generic function.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTION SQRT(CV1^2+CV2^2)</USAGE>
+ <DESCRIPTION>Specifies the function used to combine different COLVARs into one.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLE CV1 CV2 CV3</USAGE>
+ <DESCRIPTION>Specifies the name of the variable that parametrises the FUNCTION defining how COLVARS should be combined. The matching follows the same order of the COLVARS definition in the input file.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative of the combination of COLVARs with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>COLVAR</NAME>
+ <DESCRIPTION>This section specifies the nature of the collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE</NAME>
+ <DESCRIPTION>Section to define the distance as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the distance.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AXIS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the axes along which the colvar should be evaluated</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE</NAME>
+ <DESCRIPTION>Section to define the angle as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the angle.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TORSION</NAME>
+ <DESCRIPTION>Section to define the torsion as a collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the torsion.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORDINATION</NAME>
+ <DESCRIPTION>Section to define the coordination number as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO_B</NAME>
+ <NAME type="alias">POINTS_TO_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO_B {integer} {integer} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify indexes of the third set of atoms/points.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO_B</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO_B {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, here specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0_B</NAME>
+ <NAME type="alias">R_0_B</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0_B {real}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers, specify the R0 parameter in the second coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN_B</NAME>
+ <NAME type="alias">EXPON_NUMERATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND_B</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR_B</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND_B {integer}</USAGE>
+ <DESCRIPTION>For the CV given by the multiplication of two coorination numbers,Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>POPULATION</NAME>
+ <DESCRIPTION>Section to define the population of specie as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N0</NAME>
+ <NAME type="alias">N_0</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>n0 {integer}</USAGE>
+ <DESCRIPTION>Specify the n0 parameter that sets the coordination of the species.</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIGMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIGMA {real}</USAGE>
+ <DESCRIPTION>Specify the gaussian width of used to build the population istogram.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GYRATION_RADIUS</NAME>
+ <DESCRIPTION>Section to define the gyration radius as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points defyining the gyration radius variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms defining the gyration radius.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_POINT_PLANE</NAME>
+ <DESCRIPTION>Section to define the distance of a point from a plane as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS_PLANE</NAME>
+ <NAME type="alias">POINTS_PLANE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_PLANE <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM_POINT</NAME>
+ <NAME type="alias">POINT_POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_POINT <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the atom/point index defining the point.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ANGLE_PLANE_PLANE</NAME>
+ <DESCRIPTION>This section defines the angle between two planes as a collective variables.</DESCRIPTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PLANE</NAME>
+ <DESCRIPTION>This section defines the plane. When using this colvar, two plane section must be defined!</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEF_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMS</NAME>
+ <DESCRIPTION>Plane defined by the position of 3 atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VECTOR</NAME>
+ <DESCRIPTION>Plane defined by a fixed normal vector</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEF_TYPE ATOMS</USAGE>
+ <DESCRIPTION>Specify how the plane is defined: either by 3 atoms or by a fixed normal vector. At least one plane must be defined through atoms.</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS <INTEGER> <INTEGER> <INTEGER></USAGE>
+ <DESCRIPTION>Specifies the indexes of 3 atoms/points defining the plane.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NORMAL_VECTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NORMAL_VECTOR 0.0 1.0 0.0</USAGE>
+ <DESCRIPTION>Alternatively to 3 atoms/points one can define one of the two, planes by defining its NORMAL vector.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BOND_ROTATION</NAME>
+ <DESCRIPTION>Section to define the rotation of a bond/line with respect toanother bond/line</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND1</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND1 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the first bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P1_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P1_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the first pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">P2_BOND2</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P2_BOND2 {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of atom/point defining the second pointof the second bond/line.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DISTANCE_FUNCTION</NAME>
+ <DESCRIPTION>Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">COEFFICIENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFFICIENT {real}</USAGE>
+ <DESCRIPTION>Specifies the coefficient in the function for the constraint. -1.0 has to be used for distance difference, 1.0 for distance addition</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QPARM</NAME>
+ <DESCRIPTION>Section to define the Q parameter (crystalline order parameter) as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT {real}</USAGE>
+ <DESCRIPTION>Specifies the distance cutoff for neighbors.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">L</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>L {integer}</USAGE>
+ <DESCRIPTION>Specifies the L spherical harmonics from Ylm.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA {real}</USAGE>
+ <DESCRIPTION>Specifies the width of the Fermi-Dirac style smearing around RCUT.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-1</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HYDRONIUM</NAME>
+ <DESCRIPTION>Section to define the formation of a hydronium as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">OXYGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OXYGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">HYDROGENS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>HYDROGENS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROO</NAME>
+ <NAME type="alias">R_OO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROO {real}</USAGE>
+ <DESCRIPTION>Specify the ROO parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNO</NAME>
+ <NAME type="alias">EXPON_NUMERATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNO</NAME>
+ <NAME type="alias">EXPON_DENOMINATORA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNO {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROH</NAME>
+ <NAME type="alias">R_OH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROH {real}</USAGE>
+ <DESCRIPTION>Specify the ROH parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PNH</NAME>
+ <NAME type="alias">EXPON_NUMERATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>pNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QNH</NAME>
+ <NAME type="alias">EXPON_DENOMINATORB</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>qNH {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NH</NAME>
+ <NAME type="alias">NHTEST</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NH {real}</USAGE>
+ <DESCRIPTION>Specify the NH parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>p {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Q</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>q {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>16</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <NAME type="alias">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA {real}</USAGE>
+ <DESCRIPTION>Specify the LAMBDA parameter in the hydronium function.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RMSD</NAME>
+ <DESCRIPTION>Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-RMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just the RMSD from that frame.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SUBSET_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WEIGHT_LIST</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SUBSET_TYPE ALL</USAGE>
+ <DESCRIPTION>Define the subsytem used to compute the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>ALL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALIGN_FRAMES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALIGN_FRAME</USAGE>
+ <DESCRIPTION>Whether the reference frames should be aligned to minimize the RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>weightS {real} {real} ..</USAGE>
+ <DESCRIPTION>Specify weights of atoms building the subset.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FRAME</NAME>
+ <DESCRIPTION>Specify coordinates of the frame (number of frames can be either 1 or 2)</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORD_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORD_FILE_NAME <CHAR></USAGE>
+ <DESCRIPTION>Name of the xyz file with coordinates (alternative to &COORD section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>COORD</NAME>
+ <DESCRIPTION>The positions for RMSD used for restart</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Specify positions of the system</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_DIAG</NAME>
+ <DESCRIPTION>Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective variable.If absolute_position is specified, instead the CV is represented by the instantaneous position of the atom (only available for X, Y or Z components).</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOM</NAME>
+ <NAME type="alias">POINT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atom/point.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ABSOLUTE_POSITION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ABSOLUTE_POSITION</USAGE>
+ <DESCRIPTION>If enabled, the absolute position of the atoms will be used.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XYZ_OUTERDIAG</NAME>
+ <DESCRIPTION>Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of the components of A with the components of B.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the index of the atoms/points A and B.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_A</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom A.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMPONENT_B</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>YZ</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>AXIS (XYZ | X | Y | Z | XY| XZ | YZ)</USAGE>
+ <DESCRIPTION>Define the component of the position vector which will be used as a colvar for atom B.</DESCRIPTION>
+ <DEFAULT_VALUE>XYZ</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PBC</USAGE>
+ <DESCRIPTION>Whether periodic boundary conditions should be applied on the atomic position before computing the colvar or not.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>U</NAME>
+ <DESCRIPTION>Section to define the energy as a generalized collective variable.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MIXED</NAME>
+ <DESCRIPTION>This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ENERGY_FUNCTION</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_FUNCTION (E1+E2-LOG(E1/E2))</USAGE>
+ <DESCRIPTION>Specifies the functional form of the collective variable in mathematical notation.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VARIABLES</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VARIABLES x</USAGE>
+ <DESCRIPTION>Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS a b D</USAGE>
+ <DESCRIPTION>Defines the parameters of the functional form</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">VALUES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUES</USAGE>
+ <DESCRIPTION>Defines the values of parameter of the functional form</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">UNITS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNITS angstrom eV*angstrom^-1 angstrom^1 K</USAGE>
+ <DESCRIPTION>Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DX <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the derivative with the Ridders method.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ERROR_LIMIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ERROR_LIMIT <REAL></USAGE>
+ <DESCRIPTION>Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>WC</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>HBP</NAME>
+ <DESCRIPTION>Section to define the hbond wannier centre as a collective variables.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCUT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCUT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for computing the cutoff radius for searching the wannier centres around an atom</DESCRIPTION>
+ <DEFAULT_VALUE>2.80028518E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT <REAL></USAGE>
+ <DESCRIPTION>Parameter used for shifting each term in the sum</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPOINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NPOINTS {integer}</USAGE>
+ <DESCRIPTION>The number of points in the path</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the bond (Od, H, Oa).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>RING_PUCKERING</NAME>
+ <DESCRIPTION>Section to define general ring puckering collective variables.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <NAME type="alias">POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are needed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COORDINATE {integer}</USAGE>
+ <DESCRIPTION>Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N ring.0 is the total puckering variable Q,2..[N/2] are puckering coordinates.-2..-[N/2-1] are puckering angles.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CONDITIONED_DISTANCE</NAME>
+ <DESCRIPTION>Section to define the conditioned distance as a collective variable.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_DISTANCE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_DISTANCE {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points from which the distance is computed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_FROM</NAME>
+ <NAME type="alias">POINTS_FROM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_FROM {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS_TO</NAME>
+ <NAME type="alias">POINTS_TO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_TO {integer} {integer} ..</USAGE>
+ <DESCRIPTION>Specify indexes of atoms/points building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_FROM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_FROM {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KINDS_TO</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KINDS_TO {CHAR} {CHAR} ..</USAGE>
+ <DESCRIPTION>Specify alternatively kinds of atoms building the coordination variable.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R0</NAME>
+ <NAME type="alias">R_0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the R0 parameter in the coordination function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NN</NAME>
+ <NAME type="alias">EXPON_NUMERATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NN {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the numerator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ND</NAME>
+ <NAME type="alias">EXPON_DENOMINATOR</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ND {integer}</USAGE>
+ <DESCRIPTION>Sets the value of the denominator of the exponential factorin the coordination FUNCTION.</DESCRIPTION>
+ <DEFAULT_VALUE>12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R0 {real}</USAGE>
+ <DESCRIPTION>Specify the lambda parameter at the exponent of the conditioned distance function.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>POINT</NAME>
+ <DESCRIPTION>Enables the possibility to use geometrical centers instead of single atoms to define colvars</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEO_CENTER</NAME>
+ <DESCRIPTION>Conmputes the geometrical center of the listed atoms</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FIX_POINT</NAME>
+ <DESCRIPTION>Defines a fixed point in space</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>type (GEO_CENTER|FIX_POINT)</USAGE>
+ <DESCRIPTION>Chooses the type of geometrical point</DESCRIPTION>
+ <DEFAULT_VALUE>GEO_CENTER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Specifies the indexes of atoms defining the geometrical center</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">WEIGHTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHTS {real} {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the weights for a weighted geometrical center. Default is 1/natoms for every atom</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">XYZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XYZ {real} {real} {real}</USAGE>
+ <DESCRIPTION>Specifies the xyz of the fixed point (if the case)</DESCRIPTION>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of the colvar specifications</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during colvar setup.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COLVAR_FUNC_INFO</NAME>
+ <DESCRIPTION>Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of the colvar specifications</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information during colvar setup.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>COLVAR_FUNC_INFO</NAME>
+ <DESCRIPTION>Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} ...</USAGE>
+ <DESCRIPTION>Colvar function data. The order is an internal order. So if you decide to edit/modify/add these values by hand you should know very well what you are doing.!</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>MULTIPOLES</NAME>
+ <DESCRIPTION>Specifies the dipoles and quadrupoles for particles.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>DIPOLES</NAME>
+ <DESCRIPTION>Specifies the dipoles of the particles.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>The dipole components for each atom in the format:<p><tt><big>D<sub>x</sub> D<sub>y</sub> D<sub>z</sub></big></tt></p></DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>QUADRUPOLES</NAME>
+ <DESCRIPTION>Specifies the quadrupoles of the particles.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>6</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real} {Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>The quadrupole components for each atom in the format:<p><big><tt>Q<sub>xx</sub> Q<sub>xy</sub> Q<sub>xz</sub> Q<sub>yy</sub> Q<sub>yz</sub> Q<sub>zz</sub></big></tt></p></DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SHELL_COORD</NAME>
+ <DESCRIPTION>The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{{String} {Real} {Real} {Real} {Integer}}</USAGE>
+ <DESCRIPTION>The shell particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z ATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the shell particle belongs to.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALED F</USAGE>
+ <DESCRIPTION>Specify if the coordinateds in input are scaled.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SHELL_VELOCITY</NAME>
+ <DESCRIPTION>The velocities of shells for shell-model potentials, in xyz format</DESCRIPTION>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>The shell particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the shell particle coordinates is assumed.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CORE_COORD</NAME>
+ <DESCRIPTION>The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{{String} {Real} {Real} {Real} {Integer}}</USAGE>
+ <DESCRIPTION>The core particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z ATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the core particle belongs to.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALED F</USAGE>
+ <DESCRIPTION>Specify if the coordinateds in input are scaled.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CORE_VELOCITY</NAME>
+ <DESCRIPTION>The velocities of cores for shell-model potentials, in xyz format</DESCRIPTION>
+ <DEFAULT_KEYWORD required="yes" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>{Real} {Real} {Real}</USAGE>
+ <DESCRIPTION>The core particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the core particle coordinates is assumed.</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls printings related to the subsys</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ATOMIC_COORDINATES</NAME>
+ <DESCRIPTION>controls the output of the atomic coordinates when setting up theforce environment. For printing coordinates during MD or GEO refer to the keyword trajectory.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STRUCTURE_DATA</NAME>
+ <DESCRIPTION>Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POSITION</NAME>
+ <NAME type="alias">POS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION {integer} {integer} {integer}..{integer}</USAGE>
+ <DESCRIPTION>Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">POSITION_SCALED</NAME>
+ <NAME type="alias">POS_SCALED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POSITION_SCALED {integer} {integer} {integer}..{integer}</USAGE>
+ <DESCRIPTION>Print the position vectors in scaled coordinates of the atoms specified by a list of their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">DISTANCE</NAME>
+ <NAME type="alias">DIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DISTANCE {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the distance between the atoms a and b specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ANGLE</NAME>
+ <NAME type="alias">ANG</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ANGLE {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the angle formed by the atoms specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">DIHEDRAL_ANGLE</NAME>
+ <NAME type="alias">DIHEDRAL</NAME>
+ <NAME type="alias">DIH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIHEDRAL_ANGLE {integer} {integer} {integer} {integer}</USAGE>
+ <DESCRIPTION>Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERATOMIC_DISTANCES</NAME>
+ <DESCRIPTION>controls the output of the interatomic distances when setting up theforce environment</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOPOLOGY_INFO</NAME>
+ <DESCRIPTION>controls the printing of information in the topology settings</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XTL_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing XTL files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CIF_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing CIF files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PDB_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing PDB files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XYZ_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing XYZ files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSF_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing PSF files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AMBER_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing ABER topology files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">G96_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing G96 files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRD_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing CRD files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GTOP_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information when parsing GROMOS topology files.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UTIL_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information regarding topology utilities</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GENERATE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints information regarding topology generation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CELL</NAME>
+ <DESCRIPTION>controls the output of the cell parameters</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>KINDS</NAME>
+ <DESCRIPTION>controls the output of information on the kinds</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the fist_potential, gth_potential or all electron potential information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of basis set information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SE_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the semi-empirical parameters.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SYMMETRY</NAME>
+ <DESCRIPTION>controls the output of symmetry information</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MOLECULE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Assume the system is an isolated molecule</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GEO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Accuracy required for symmetry detection</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STANDARD_ORIENTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Print molecular coordinates in standard orientation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INERTIA</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Print molecular inertia tensor</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SYMMETRY_ELEMENTS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Print symmetry elements</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Print all symmetry information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROTATION_MATRICES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>All the rotation matrices of the point group</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHECK_SYMMETRY</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Check if calculated symmetry has expected value. Use either Schoenfliess or Hermann-Maugin symbols</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULES</NAME>
+ <DESCRIPTION>controls the output of information on the molecules</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RADII</NAME>
+ <DESCRIPTION>controls the output of radii information</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_CHARGES_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the radii of the core charges</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PGF_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the core gaussian radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SET_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the set_radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the kind_radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CORE_CHARGE_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the core_charge_radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GTH_PPL_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the gth pseudo potential local radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GTH_PPNL_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the gth pseudo potential non local radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAPW_PRJ_RADII</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the printkey is activated controls the printing of the gapw projector radii</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PROPERTIES</NAME>
+ <DESCRIPTION>This section is used to set up the PROPERTIES calculation.</DESCRIPTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LINRES</NAME>
+ <DESCRIPTION>The linear response is used to calculate one of the following properties: nmr, epr, raman, ...</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Putrino2000</NAME>
+ <NUMBER>121</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS 1.e-6</USAGE>
+ <DESCRIPTION>target accuracy for the convergence of the conjugate gradient.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 200</USAGE>
+ <DESCRIPTION>Maximum number of conjugate gradient iteration to be performed for one optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_EVERY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_EVERY 200</USAGE>
+ <DESCRIPTION>Restart the conjugate gradient after the specified number of iterations.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECONDITIONER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL_ALL</NAME>
+ <DESCRIPTION>Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE_INVERSE</NAME>
+ <DESCRIPTION>Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_SINGLE</NAME>
+ <DESCRIPTION>Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_KINETIC</NAME>
+ <DESCRIPTION>Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FULL_S_INVERSE</NAME>
+ <DESCRIPTION>Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>skip preconditioning</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECONDITIONER FULL_ALL</USAGE>
+ <DESCRIPTION>Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_GAP</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_GAP 0.1</USAGE>
+ <DESCRIPTION>Energy gap estimate [a.u.] for preconditioning</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART</USAGE>
+ <DESCRIPTION>Restart the response calculation if the restart file exists</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WFN_RESTART_FILE_NAME</NAME>
+ <NAME type="alias">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WFN_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Root of the file names where to read the response functions fromwhich to restart the calculation of the linear response</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>LOCALIZE</NAME>
+ <DESCRIPTION>Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&LOCALIZE T</USAGE>
+ <DESCRIPTION>controls the activation of the MOS localization procedure</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 2000</USAGE>
+ <DESCRIPTION>Maximum number of iterations used for localization methods</DESCRIPTION>
+ <DEFAULT_VALUE>10000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_CRAZY_ANGLE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_CRAZY_ANGLE 0.1</USAGE>
+ <DESCRIPTION>Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>rad</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_SCALE 0.9</USAGE>
+ <DESCRIPTION>scale angles</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CRAZY_USE_DIAG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CRAZY_USE_DIAG</USAGE>
+ <DESCRIPTION>Use diagonalization (slow) or pade based calculation of matrix exponentials.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_HISTORY</USAGE>
+ <DESCRIPTION>Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OCCUPATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OCCUPATION 1.E-5</USAGE>
+ <DESCRIPTION>Tolerance in the occupation number to select only fully occupied orbitals for the rotation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUT_ITER_EACH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUT_ITER_EACH 100</USAGE>
+ <DESCRIPTION>Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_LOCALIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_LOCALIZATION 1.0E-2</USAGE>
+ <DESCRIPTION>Tolerance used in the convergence criterium of the localization methods.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MIN_OR_MAX</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SPREADMIN</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPREADMAX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MIN_OR_MAX (SPREADMIN|SPREADMAX)</USAGE>
+ <DESCRIPTION>Requires the maximization of the spread of the wfn</DESCRIPTION>
+ <DEFAULT_VALUE>SPREADMIN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No localization is applied</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>JACOBI</NAME>
+ <DESCRIPTION>Using 2 x 2 rotations of the orbitals, slow but robust</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CRAZY</NAME>
+ <DESCRIPTION>A new fast method is applied, might be slightly less robust than jacobi, but usually much faster</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>L1SD</NAME>
+ <DESCRIPTION>Steepest descent minimization of an approximate l1 norm</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT</NAME>
+ <DESCRIPTION>Using a direct minimisation approach</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)</USAGE>
+ <DESCRIPTION>Method of optimization if any</DESCRIPTION>
+ <DEFAULT_VALUE>JACOBI</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JACOBI_FALLBACK</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JACOBI_FALLBACK</USAGE>
+ <DESCRIPTION>Use Jacobi method in case no convergence was achieved by using the crazy rotations method.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART</USAGE>
+ <DESCRIPTION>Restart the localization from a set of orbitals read from a localization restart file.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCHOMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCHOMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for occupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOCLUMO_RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOCLUMO_RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OPERATOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BERRY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BOYS</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PIPEK</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPERATOR (BERRY|BOYS|PIPEK)</USAGE>
+ <DESCRIPTION>Type of opertator which defines the spread functional</DESCRIPTION>
+ <DEFAULT_VALUE>BERRY</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">LIST_UNOCCUPIED</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STATES</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UNOCCUPIED</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STATES (HOMO|LUMO|ALL)</USAGE>
+ <DESCRIPTION>Which states to localize, LUMO up to now only available in GPW</DESCRIPTION>
+ <DEFAULT_VALUE>OCCUPIED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE> ENERGY_RANGE lower_bound {real}, higher_bound {real}</USAGE>
+ <DESCRIPTION>Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>eV</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Collects all printing options related to the Wannier centers and properties computed with Wannier centers.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_CENTERS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">IONS+CENTERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>IONS+CENTERS</USAGE>
+ <DESCRIPTION>prints out the wannier centers together with the particles</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FORMAT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Write only the coordinates X,Y,Z without element symbols to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD</NAME>
+ <DESCRIPTION>Write the coordinates (no element labels) and the cell information to a binary file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DCD_ALIGNED_CELL</NAME>
+ <DESCRIPTION>Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector <b>a</b> is aligned with the <i>x</i> axis and the cell vector <b>b</b> lies in the <i>xy</i> plane. This allows the reconstruction of scaled coordinates from the DCD data only.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PDB</NAME>
+ <DESCRIPTION>Write the atomic information in PDB format to a formatted file</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XMOL</NAME>
+ <DESCRIPTION>Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XYZ</NAME>
+ <DESCRIPTION>Alias name for XMOL</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)</USAGE>
+ <DESCRIPTION>Specifies the format of the output file when IONS+CENTERS is enabled.</DESCRIPTION>
+ <DEFAULT_VALUE>XMOL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_OCCUP</NAME>
+ <NAME type="alias">CHARGE_O</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_OCCUP logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the OCCUP field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_BETA</NAME>
+ <NAME type="alias">CHARGE_B</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_BETA logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the BETA field of the PDB file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHARGE_EXTENDED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHARGE_EXTENDED logical</USAGE>
+ <DESCRIPTION>Write the MM charges to the very last field of the PDB file (starting from column 81)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_SPREADS</NAME>
+ <DESCRIPTION>Controls the printing of the wannier functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOC_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of restart file for localized MOS</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_DIPOLE</NAME>
+ <DESCRIPTION>Section controlling the calculation of TOTAL_DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_DIPOLES</NAME>
+ <DESCRIPTION>Section controlling the calculation of MOLECULAR_DIPOLES. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PERIODIC {logical}</USAGE>
+ <DESCRIPTION>Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE</NAME>
+ <NAME type="alias">REF</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COM</NAME>
+ <DESCRIPTION>Use Center of Mass</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COAC</NAME>
+ <DESCRIPTION>Use Center of Atomic Charges</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>USER_DEFINED</NAME>
+ <DESCRIPTION>Use User Defined Point (Keyword:REF_POINT)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZERO</NAME>
+ <DESCRIPTION>Use Origin of Coordinate System</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE COM</USAGE>
+ <DESCRIPTION>Define the reference point for the calculation of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>ZERO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_POINT</NAME>
+ <NAME type="alias">REF_POINT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_POINT x y z</USAGE>
+ <DESCRIPTION>Fixed reference point for the calculations of the electrostatic moment.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLECULAR_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Hunt2003</NAME>
+ <NUMBER>82</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WANNIER_STATES</NAME>
+ <DESCRIPTION>Controls printing of molecular states</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBE_EVAL_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBE_EVAL_RANGE -1.0 1.0</USAGE>
+ <DESCRIPTION>only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.</DESCRIPTION>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">MARK_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MARK_STATES integer integer</USAGE>
+ <DESCRIPTION>Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.</DESCRIPTION>
+ <DEFAULT_VALUE>-1 -1</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CUBES</NAME>
+ <DESCRIPTION>Controls the printing of cube files</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CURRENT</NAME>
+ <DESCRIPTION>The induced current density is calculated by DFPT.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Sebastiani2001</NAME>
+ <NUMBER>124</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Weber2009</NAME>
+ <NUMBER>125</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&CURRENT T</USAGE>
+ <DESCRIPTION>controls the activation of the induced current calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAUGE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>R</NAME>
+ <DESCRIPTION>Position gauge (doesnt work well).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>R_AND_STEP_FUNCTION</NAME>
+ <DESCRIPTION>Position and step function for the soft and the local parts, respectively.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>Atoms.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAUGE R</USAGE>
+ <DESCRIPTION>The gauge used to compute the induced current within GAPW.</DESCRIPTION>
+ <DEFAULT_VALUE>R_AND_STEP_FUNCTION</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAUGE_ATOM_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAUGE_ATOM_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Build the gauge=atom using only the atoms within this radius.</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_OLD_GAUGE_ATOM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_OLD_GAUGE_ATOM T</USAGE>
+ <DESCRIPTION>Use the old way to compute the gauge.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ORBITAL_CENTER</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>WANNIER</NAME>
+ <DESCRIPTION>Use the Wannier centers.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COMMON</NAME>
+ <DESCRIPTION>Use a common center (works only for an isolate molecule).</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>Use the atoms as center.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BOX</NAME>
+ <DESCRIPTION>Boxing.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ORBITAL_CENTER WANNIER</USAGE>
+ <DESCRIPTION>The orbital center.</DESCRIPTION>
+ <DEFAULT_VALUE>WANNIER</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_CENTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_CENTER 0.0 1.0 0.0</USAGE>
+ <DESCRIPTION>The common center</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBOX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBOX 6 6 5</USAGE>
+ <DESCRIPTION>How many boxes along each directions</DESCRIPTION>
+ <DEFAULT_VALUE>4 4 4</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CHI_PBC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CHI_PBC T</USAGE>
+ <DESCRIPTION>Calculate the succeptibility correction to the shift with PBC</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SELECTED_STATES_ON_ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SELECTED_STATES_ON_ATOM_LIST 1 2 10</USAGE>
+ <DESCRIPTION>Indexes of the atoms for selecting the states to be used for the response calculations.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SELECTED_STATES_ATOM_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SELECTED_STATES_ATOM_RADIUS 2.0</USAGE>
+ <DESCRIPTION>Select all the states included in the given radius arround each atoms in SELECTED_STATES_ON_ATOM_LIST.</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_CURRENT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_CURRENT</USAGE>
+ <DESCRIPTION>Restart the induced current density calculation from a previous run (not working yet).</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>print results of induced current density calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CURRENT_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the induced current density (not working yet).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components (not working yet).</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESPONSE_FUNCTION_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the response functions (not working yet).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components (not working yet).</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube (not working yet).</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes) (not working yet).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NMR</NAME>
+ <DESCRIPTION>The chemical shift is calculated by DFPT.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Weber2009</NAME>
+ <NUMBER>125</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&NMR T</USAGE>
+ <DESCRIPTION>controls the activation of the nmr calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTERPOLATE_SHIFT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTERPOLATE_SHIFT T</USAGE>
+ <DESCRIPTION>Calculate the soft part of the chemical shift by interpolation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NICS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NICS</USAGE>
+ <DESCRIPTION>Calculate the chemical shift in a set of points given from an external file</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NICS_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NICS_FILE_NAME nics_file</USAGE>
+ <DESCRIPTION>Name of the file with the NICS points coordinates</DESCRIPTION>
+ <DEFAULT_VALUE>nics_file</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_NMR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_NMR</USAGE>
+ <DESCRIPTION>Restart the NMR calculation from a previous run (NOT WORKING YET)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT_GAPW_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT_GAPW_RADIUS 20.0</USAGE>
+ <DESCRIPTION>While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius.</DESCRIPTION>
+ <DEFAULT_VALUE>6.00000000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>print results of nmr calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESPONSE_FUNCTION_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the response functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHI_TENSOR</NAME>
+ <DESCRIPTION>Controls the printing of susceptibility</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SHIELDING_TENSOR</NAME>
+ <DESCRIPTION>Controls the printing of the chemical shift</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOMS_LU_BOUNDS</NAME>
+ <NAME type="alias">ATOMS_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper atomic index for which the tensor is printed</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST_ATOMS 1 2</USAGE>
+ <DESCRIPTION>list of atoms for which the shift is printed into a file</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SPINSPIN</NAME>
+ <DESCRIPTION>Compute indirect spin-spin coupling constants.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&SPINSPIN T</USAGE>
+ <DESCRIPTION>controls the activation of the nmr calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_SPINSPIN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_SPINSPIN</USAGE>
+ <DESCRIPTION>Restart the spin-spin calculation from a previous run (NOT WORKING YET)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ISSC_ON_ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ISSC_ON_ATOM_LIST 1 2 10</USAGE>
+ <DESCRIPTION>Atoms for which the issc is computed.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_FC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_FC F</USAGE>
+ <DESCRIPTION>Compute the Fermi contact contribution</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_SD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_SD F</USAGE>
+ <DESCRIPTION>Compute the spin-dipolar contribution</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_PSO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_PSO F</USAGE>
+ <DESCRIPTION>Compute the paramagnetic spin-orbit contribution</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_DSO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_DSO F</USAGE>
+ <DESCRIPTION>Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>print results of the indirect spin-spin calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>K_MATRIX</NAME>
+ <DESCRIPTION>Controls the printing of the indirect spin-spin matrix</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMS_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LIST_ATOMS 1 2</USAGE>
+ <DESCRIPTION>list of atoms for which the indirect spin-spin is printed into a file</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EPR</NAME>
+ <DESCRIPTION>The g tensor is calculated by DFPT</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Weber2009</NAME>
+ <NUMBER>125</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&EPR T</USAGE>
+ <DESCRIPTION>controls the activation of the epr calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_EPR</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_EPR</USAGE>
+ <DESCRIPTION>Restart the EPR calculation from a previous run (NOT WORKING)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>print results of epr calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>NABLAVKS_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the components of nabla v_ks</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>G_TENSOR</NAME>
+ <DESCRIPTION>Controls the printing of the g tensor</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAPW_MAX_ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAPW_MAX_ALPHA real</USAGE>
+ <DESCRIPTION>Maximum alpha of GTH potentials allowed on the soft grids</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SOO_RHO_HARD</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SOO_RHO_HARD</USAGE>
+ <DESCRIPTION>Whether or not to include the atomic parts of the density in the SOO part of the g tensor</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XC</NAME>
+ <DESCRIPTION>parameters needed calculate the xc potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>density_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRADIENT_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the gradient of the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_SMOOTH_CUTOFF_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff {real}</USAGE>
+ <DESCRIPTION>Parameter for the smoothing procedure inxc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TAU_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>tau_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on tau used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_ROUTINE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NEW</NAME>
+ <DESCRIPTION>Use new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLD</NAME>
+ <DESCRIPTION>Use old code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TEST_LSD</NAME>
+ <DESCRIPTION>Use test local-spin-density approximation code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Use debug new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)</USAGE>
+ <DESCRIPTION>Select the code for xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NEW</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_GRID</NAME>
+ <DESCRIPTION>The xc parameters used when calculating the xc on the grid</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_SMOOTH_RHO</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_smooth_rho nn10</USAGE>
+ <DESCRIPTION>The density smoothing used for the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_DERIV</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COLLOCATE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_deriv NN10_SMOOTH</USAGE>
+ <DESCRIPTION>The method used to compute the derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_FINER_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_finer_grid</USAGE>
+ <DESCRIPTION>Uses a finer grid only to calculate the xc</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION>The xc functional to use</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>B3LYP</NAME>
+ <DESCRIPTION>B3LYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE0</NAME>
+ <DESCRIPTION>PBE0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLYP</NAME>
+ <DESCRIPTION>BLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BP</NAME>
+ <DESCRIPTION>BP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LDA</NAME>
+ <DESCRIPTION>Alias for PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>TPSS</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HCTH120</NAME>
+ <DESCRIPTION>HCTH120</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLYP</NAME>
+ <DESCRIPTION>OLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BEEFVDW</NAME>
+ <DESCRIPTION>BEEFVDW</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO_SHORTCUT</NAME>
+ <DESCRIPTION>NO_SHORTCUT</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&xc_functional BLYP</USAGE>
+ <DESCRIPTION>Shortcut for the most common functional combinations.</DESCRIPTION>
+ <DEFAULT_VALUE>NO_SHORTCUT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>NO_SHORTCUT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88</NAME>
+ <DESCRIPTION>Uses the Becke 88 exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the LYP correlation functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP</NAME>
+ <DESCRIPTION>Uses the LYP functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Uses the PADE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HCTH</NAME>
+ <DESCRIPTION>Uses the HCTH class of functionals</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>120</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>147</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>407</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_SET 407</USAGE>
+ <DESCRIPTION>Which version of the parameters should be used</DESCRIPTION>
+ <DEFAULT_VALUE>120</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTX</NAME>
+ <DESCRIPTION>Uses the OPTX functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LIBXC</NAME>
+ <DESCRIPTION>Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>KE_LIBXC</NAME>
+ <DESCRIPTION>To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_K_LLP</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CS1</NAME>
+ <DESCRIPTION>Uses the CS1 functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XGGA</NAME>
+ <DESCRIPTION>Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BECKE88X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REV_PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EV93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL PW86X</USAGE>
+ <DESCRIPTION>Which one of the XGGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>BECKE88X</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>KE_GGA</NAME>
+ <DESCRIPTION>Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OL1</NAME>
+ <DESCRIPTION>Uses first Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OL2</NAME>
+ <DESCRIPTION>Uses second Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LLP</NAME>
+ <DESCRIPTION>Uses Lee, Lee, and Parr functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1986 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1991 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LC</NAME>
+ <DESCRIPTION>Uses Lembarki and Chermette functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>T92</NAME>
+ <DESCRIPTION>Uses Thakkar functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the 1996 functional of Perdew, Burke and Ernzerhof</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)</USAGE>
+ <DESCRIPTION>Which one of the KE_GGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>LLP</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>P86C</NAME>
+ <DESCRIPTION>Uses the P86C functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PW92</NAME>
+ <DESCRIPTION>Uses the PerdewWang correlation functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Scaling of the energy functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PZ81</NAME>
+ <DESCRIPTION>Uses the PZ functional.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TFW</NAME>
+ <DESCRIPTION>Uses the TFW functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TF</NAME>
+ <DESCRIPTION>Uses the TF functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VWN</NAME>
+ <DESCRIPTION>Uses the VWN functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>VWN5</NAME>
+ <DESCRIPTION>This is the recommended (correct) version of the VWN functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VWN3</NAME>
+ <DESCRIPTION>This version is the default in Gaussian, but not recommended.Notice that it is also employed in Gaussian's default version of B3LYP</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE VWN5</USAGE>
+ <DESCRIPTION>Which version of the VWN functional should be used</DESCRIPTION>
+ <DEFAULT_VALUE>VWN5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XALPHA</NAME>
+ <DESCRIPTION>Uses the XALPHA (SLATER) functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XA 0.7</USAGE>
+ <DESCRIPTION>Value of the xa parameter (this does not change the exponent, just the mixing)</DESCRIPTION>
+ <DEFAULT_VALUE>6.66666667E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>Uses the TPSS functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew2008</NAME>
+ <NUMBER>70</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION>original PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REVPBE</NAME>
+ <DESCRIPTION>revised PBE (revPBE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBESOL</NAME>
+ <DESCRIPTION>PBE for solids and surfaces (PBEsol)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the different parametrizations of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XWPBE</NAME>
+ <DESCRIPTION>Uses the short range PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the original hole PBE-functional</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>screening parameter</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE97</NAME>
+ <DESCRIPTION>Uses the Becke 97 exchange correlation functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Becke1997</NAME>
+ <NUMBER>94</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional, if -1 the default for the given parametrization is used</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97_GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WB97X-V</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the B97 and Grimme parametrization</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE_ROUSSEL</NAME>
+ <DESCRIPTION>Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1989</NAME>
+ <NUMBER>93</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Proynov2008</NAME>
+ <NUMBER>92</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 2.0</USAGE>
+ <DESCRIPTION>Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA 0.8</USAGE>
+ <DESCRIPTION>Parameter in the exchange hole. Usually this is put to 1.0 or 0.8</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LDA_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>LDA exchange hole model in truncated coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>PBE exchange hole model in trucanted coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GV09</NAME>
+ <DESCRIPTION>Combination of three different exchange hole models</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Parameter for Becke Roussel hole</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BEEF</NAME>
+ <DESCRIPTION>Uses the BEEFvdW exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WF_CORRELATION</NAME>
+ <DESCRIPTION>Sets up the Wavefunction-based Correlation parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip MP2 calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Use the direct mp2 canonical approach</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_RPA_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-RPA</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_SOS_LAPLACE</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-SOS-Laplace-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_RI_BASIS</NAME>
+ <DESCRIPTION>Optimize RIMP2 basis set</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD MP2_GPW</USAGE>
+ <DESCRIPTION>Which method should be used to compute the MP2 energy</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_CANONICAL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY 1500</USAGE>
+ <DESCRIPTION>Maximum allowed total memory usage during MP2 methods [Mb].</DESCRIPTION>
+ <DEFAULT_VALUE>1.02400000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_S</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_S 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the singlet energy component (opposite spin, OS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_T</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_T 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the triplet energy component (same spin, SS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <NAME type="alias">NUMBER_PROC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_SIZE 32</USAGE>
+ <DESCRIPTION>Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROW_BLOCK</NAME>
+ <NAME type="alias">ROW_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROW_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COL_BLOCK</NAME>
+ <NAME type="alias">COL_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COL_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALC_COND_NUM</NAME>
+ <NAME type="alias">CALC_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALC_COND_NUM</USAGE>
+ <DESCRIPTION>Calculate the condition number of the (P|Q) matrix for the RI methods.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MP2_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about MP2 method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Parameters influencing the direct canonical method</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIG_SEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIG_SEND</USAGE>
+ <DESCRIPTION>Send big messages between processes (useful for >48 processors).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WFC_GPW</NAME>
+ <DESCRIPTION>Parameters for the GPW approach in Wavefunction-based Correlation methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GRID</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GRID 1.0E-9</USAGE>
+ <DESCRIPTION>Determines a threshold for the GPW based integration</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.0E-10</USAGE>
+ <DESCRIPTION>Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-09</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the finest grid level in the MP2 gpw integration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <NAME type="alias">RELATIVE_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF 50</USAGE>
+ <DESCRIPTION>Determines the grid at which a Gaussian is mapped.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_LEVEL</NAME>
+ <NAME type="alias">IOLEVEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION>Almost no output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION>Little output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION>Quite some output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION>Lots of output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Everything is written out, useful for debugging purposes only</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_LEVEL HIGH</USAGE>
+ <DESCRIPTION>How much output is written by the individual groups.</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_MP2</NAME>
+ <DESCRIPTION>Parameters influencing the RI MP2 method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <NAME type="alias">MESSAGE_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 2</USAGE>
+ <DESCRIPTION>Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CANONICAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CANONICAL 1.0E-8</USAGE>
+ <DESCRIPTION>Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREE_HFX_BUFFER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREE_HFX_BUFFER</USAGE>
+ <DESCRIPTION>Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPT_RI_BASIS</NAME>
+ <DESCRIPTION>Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_I_REL</NAME>
+ <NAME type="alias">DI_REL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_I_REL 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_RI</NAME>
+ <NAME type="alias">DRI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_RI 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DERIV</NAME>
+ <NAME type="alias">EPS_NUM_DERIV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DERIV 1.0E-3_dp</USAGE>
+ <DESCRIPTION>The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Specifies the maximum number of steps in the RI basis optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_FUNC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_FUNC {number of s func.} {number of p func.} ...</USAGE>
+ <DESCRIPTION>Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SIZE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VERY_LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)</USAGE>
+ <DESCRIPTION>Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_RPA</NAME>
+ <DESCRIPTION>Parameters influencing the RI RPA method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">RPA_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 60</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-RPA method.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_FREQ_INTEG_GROUP</NAME>
+ <NAME type="alias">RPA_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_FREQ_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_STYLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEMM</NAME>
+ <DESCRIPTION>Use pdgemm: more flops, maybe faster.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYRK</NAME>
+ <DESCRIPTION>Use pdysrk: fewer flops, maybe slower.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_STYLE GEMM</USAGE>
+ <DESCRIPTION>Matrix multiplication style for the Q matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>GEMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMAX_QUADRATURE</NAME>
+ <NAME type="alias">MINIMAX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMAX_QUADRATURE</USAGE>
+ <DESCRIPTION>Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_LAPLACE</NAME>
+ <DESCRIPTION>Parameters influencing the RI-SOS-MP2-Laplace method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">LAPLACE_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 6</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_INTEG_GROUP</NAME>
+ <NAME type="alias">LAPLACE_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CPHF</NAME>
+ <DESCRIPTION>Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of iterations allowed for the solution of the Z-vector equations.</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV 1.0E-6</USAGE>
+ <DESCRIPTION>Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Parameters the interaction potential in computing the biel integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TSHPSC</NAME>
+ <DESCRIPTION>TShPSC:<ul><li>1/x - s/Rc for x ≤ Rc</li><li>(1 - s)/Rc - (x - Rc)/Rc^2 + (x - Rc)^2/Rc^3 - (2*n^2 - 7*n + 9 - 4*s)*(x - Rc)^3/(Rc^4*(n^2 - 2*n + 1)*(n - 1)) + (6-3*s - 4*n + n^2)*(x - Rc)^4/(Rc^5*(n^4 - 4*n^3 + 6*n^2 - 4*n + 1)) for Rc &#60; x ≤ n*Rc (4th order polynomial)</li><li>0 for x > n*Rc</li></ul></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE TSHPSC</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, TShPSC operator).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUNCATION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUNCATION_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TSHPSC_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TShPSC_DATA /data/t_sh_p_s_c.dat</USAGE>
+ <DESCRIPTION>Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_sh_p_s_c.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ADIABATIC_RESCALING</NAME>
+ <DESCRIPTION>Parameters for self interation corrected hybrid functionals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MCY3</NAME>
+ <DESCRIPTION>Use MCY3 hybrid functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE MCY3</USAGE>
+ <DESCRIPTION>Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).</DESCRIPTION>
+ <DEFAULT_VALUE>MCY3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA 0.71</USAGE>
+ <DESCRIPTION>The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)</DESCRIPTION>
+ <DEFAULT_VALUE>7.10000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.2</USAGE>
+ <DESCRIPTION>Long-range parameter</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_MODEL PADE</USAGE>
+ <DESCRIPTION>Which model for the coupling constant integration should be used.</DESCRIPTION>
+ <DEFAULT_VALUE>PADE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_POTENTIAL</NAME>
+ <DESCRIPTION>The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SUM_EIGENVALUES</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SOE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES</USAGE>
+ <DESCRIPTION>How to determine the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SAOP</NAME>
+ <DESCRIPTION>Uses the SAOP potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 1.19</USAGE>
+ <DESCRIPTION>Value of the alpha parameter (default = 1.19).</DESCRIPTION>
+ <DEFAULT_VALUE>1.19000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 0.01</USAGE>
+ <DESCRIPTION>Value of the beta parameter (default = 0.01).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.42</USAGE>
+ <DESCRIPTION>Value of the K_rho parameter (default = 0.42).</DESCRIPTION>
+ <DEFAULT_VALUE>4.20000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VDW_POTENTIAL</NAME>
+ <DESCRIPTION>This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <NAME type="alias">DISPERSION_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No dispersion/van der Waals functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Pair potential van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)</USAGE>
+ <DESCRIPTION>Type of dispersion/vdW functional or potential to use</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Information on the pair potential to calculate dispersion</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_CUTOFF 24.0</USAGE>
+ <DESCRIPTION>Range of potential. The cutoff will be 2 times this value</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DFTD2</NAME>
+ <DESCRIPTION>Grimme D2 method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3</NAME>
+ <DESCRIPTION>Grimme D3 method (zero damping)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3(BJ)</NAME>
+ <DESCRIPTION>Grimme D3 method (Becke-Johnson damping)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (DFTD2|DFTD3|DFTD3(BJ))</USAGE>
+ <DESCRIPTION>Type of potential</DESCRIPTION>
+ <DEFAULT_VALUE>DFTD3</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2010</NAME>
+ <NUMBER>88</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2011</NAME>
+ <NUMBER>89</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the parameter file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>DISPERSION_PARAMETERS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_FUNCTIONAL <functional></USAGE>
+ <DESCRIPTION>Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALING 0.2</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXP_PRE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXP_PRE 20.</USAGE>
+ <DESCRIPTION>Prefactor in exponential damping factor (DFT-D2 potential)</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CN 1.e-6_dp</USAGE>
+ <DESCRIPTION>Cutoff value for coordination number function (DFT-D3 method)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3BJ_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3BJ_SCALING 1.0 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model using reference coordination numbers</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LONG_RANGE_CORRECTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LONG_RANGE_CORRECTION</USAGE>
+ <DESCRIPTION>Calculate a long range correction to the DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for the DFT-D2 and DFT-D3 models</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KIND_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND_COORDINATION_NUMBERS CN kind</USAGE>
+ <DESCRIPTION>Specifies the coordination number for a kind for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOM_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COORDINATION_NUMBERS CN atom1 atom2 ...</USAGE>
+ <DESCRIPTION>Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMPARM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii></USAGE>
+ <DESCRIPTION>Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_DFTD</NAME>
+ <DESCRIPTION>Controls the printing of some info about DFTD contributions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Information on the non local dispersion functional</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DRSLL</NAME>
+ <DESCRIPTION>Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LMKLL</NAME>
+ <DESCRIPTION>Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RVV10</NAME>
+ <DESCRIPTION>Revised Vydrov-van Voorhis nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DRSLL</USAGE>
+ <DESCRIPTION>Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>DRSLL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for non local functionals</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KERNEL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KERNEL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>vdW_kernel_table.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].</DESCRIPTION>
+ <DEFAULT_VALUE>-2.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS 6.3 0.0093</USAGE>
+ <DESCRIPTION>Parameters b and C of the rVV10 functional</DESCRIPTION>
+ <DEFAULT_VALUE>6.30000000E+00 9.30000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESPONSE_FUNCTION_CUBES</NAME>
+ <DESCRIPTION>Controls the printing of the response functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUBES_LU_BOUNDS</NAME>
+ <NAME type="alias">CUBES_LU</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LU_BOUNDS integer integer</USAGE>
+ <DESCRIPTION>The lower and upper index of the states to be printed as cube</DESCRIPTION>
+ <DEFAULT_VALUE>0 -2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUBES_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUBES_LIST 1 2</USAGE>
+ <DESCRIPTION>Indexes of the states to be printed as cube filesThis keyword can be repeated several times(useful if you have to specify many indexes).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POLAR</NAME>
+ <DESCRIPTION>Compute polarizabilities.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Putrino2002</NAME>
+ <NUMBER>123</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&POLAR T</USAGE>
+ <DESCRIPTION>controls the activation of the polarizability calculation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_RAMAN</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_RAMAN F</USAGE>
+ <DESCRIPTION>Compute the electric-dipole--electric-dipole polarizability</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>print results of the polarizability calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POLAR_MATRIX</NAME>
+ <DESCRIPTION>Controls the printing of the polarizabilities</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERPOLATOR</NAME>
+ <DESCRIPTION>kind of interpolation used between the multigrids</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KIND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_NOPBC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>kind spline3</USAGE>
+ <DESCRIPTION>the interpolator to use</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SAFE_COMPUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>safe_computation OFF</USAGE>
+ <DESCRIPTION>if a non unrolled calculation is to be performed in parallel</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">AINT_PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>aint_precond copy</USAGE>
+ <DESCRIPTION>the approximate inverse to use to get the starting point for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_AINT1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRECOND</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COPY</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_AINT2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND1</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPL3_NOPBC_PRECOND3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRECOND copy</USAGE>
+ <DESCRIPTION>The preconditioner used for the linear solver of the spline3 methods</DESCRIPTION>
+ <DEFAULT_VALUE>SPL3_NOPBC_PRECOND3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_x 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the solution for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_R</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>eps_r 1.e-15</USAGE>
+ <DESCRIPTION>accuracy on the residual for spline3 the interpolators</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAXITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_iter 200</USAGE>
+ <DESCRIPTION>the maximum number of iterations</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>CONV_INFO</NAME>
+ <DESCRIPTION>if convergence information about the linear solver of the spline methods should be printed</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>printing of information during the linear response calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic iteration information during the LINRES calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Controls the dumping of restart file of the response wavefunction.For each set of response functions, i.e. for each perturbation,one different restart file is dumped. These restart files should beemployed only to restart the same type of LINRES calculation, i.e. with the same perturbation.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ET_COUPLING</NAME>
+ <DESCRIPTION>specifies the two constraints/restraints for extracting ET coupling elements</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_CONSTRAINT</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DDAPC</NAME>
+ <DESCRIPTION>ddapc_restraint</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BECKE</NAME>
+ <DESCRIPTION>Sperical potential</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_CONSTRAINT DDAPC</USAGE>
+ <DESCRIPTION>Specifies the type of constraint</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>DDAPC_RESTRAINT_A</NAME>
+ <DESCRIPTION>Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DDAPC_RESTRAINT_B</NAME>
+ <DESCRIPTION>Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BECKE_RESTRAINT_A</NAME>
+ <DESCRIPTION>Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BECKE_RESTRAINT_B</NAME>
+ <DESCRIPTION>Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH {real}</USAGE>
+ <DESCRIPTION>force constant of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET {real}</USAGE>
+ <DESCRIPTION>target value of the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms that is summed in the restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COEFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COEFF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the the coefficient of the atom in the atom list (default is one), currently DDAPC only</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_FORM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>Harmonic potential: s*(q-t)**2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>Constraint form: s*(q-t)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_FORM RESTRAINT</USAGE>
+ <DESCRIPTION>Specifies the functional form of the term added</DESCRIPTION>
+ <DEFAULT_VALUE>RESTRAINT</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESP</NAME>
+ <DESCRIPTION>Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the one of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells), the nonperiodic RESP routines are automatically used. The subsections NONPERIODIC_SYS and PERIODIC_SYS do not request a nonperiodic or periodic solution, they only determine the sampling of the fitting points. All restraints are harmonic!</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTEGER_TOTAL_CHARGE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INTEGER_TOTAL_CHARGE TRUE</USAGE>
+ <DESCRIPTION>Forces the total charge to be integer</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTRAIN_HEAVIES_TO_ZERO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTRAIN_HEAVIES_TO_ZERO FALSE</USAGE>
+ <DESCRIPTION>Restrain non-hydrogen atoms to zero.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTRAIN_HEAVIES_STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTRAIN_HEAVIES_STRENGTH 0.0001</USAGE>
+ <DESCRIPTION>If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the strength of the restraint on the heavy atoms.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WIDTH <real></USAGE>
+ <DESCRIPTION>Specifies the value of the width of the Gaussian charge distribution carried by each atom. Needs only to be specified when using a periodic Poisson solver.</DESCRIPTION>
+ <DEFAULT_VALUE>1.12490000E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom^-2</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CONSTRAINT</NAME>
+ <DESCRIPTION>specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET 0.0</USAGE>
+ <DESCRIPTION>the target value for the constraint</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EQUAL_CHARGES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EQUAL_CHARGES</USAGE>
+ <DESCRIPTION>All atoms in ATOM_LIST are constrained to have the same charges. When using this keyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead of using this keyword, the constraint section could be repeated.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_LIST 3 4</USAGE>
+ <DESCRIPTION>Defines the list of atoms involved in this constraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_COEF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COEF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the coefficient of the atom in this linear constraint</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>RESTRAINT</NAME>
+ <DESCRIPTION>specifies a restraint on the fitted charges.This can be used to restrain values to zero.s*(sum over atom_list q_i - t)**2</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET 0.0</USAGE>
+ <DESCRIPTION>the target value for the restraint</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRENGTH 0.001</USAGE>
+ <DESCRIPTION>the target value for the constraint</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_LIST 3 4</USAGE>
+ <DESCRIPTION>Defines the list of atoms involved in this restraint</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOM_COEF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COEF 1.0 -1.0</USAGE>
+ <DESCRIPTION>Defines the coefficient of the atom in this linear restraint. If given, the restraint will be: s*(sum over atom_list c_i * q_i - t)**2</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>NONPERIODIC_SYS</NAME>
+ <DESCRIPTION>Specifies the parameter for sampling the RESP fitting points for non-periodic systems, i.e. systems that do not involve surfaces. This section can be used with periodic and nonperiodic Poisson solvers, it only affects the sampling of grid points. All grid points in the shell defined by rmin and rmax are accepted for fitting.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">X_LOW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>X_LOW -15.</USAGE>
+ <DESCRIPTION>Specifies the lower boundary of the box along X used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">X_HI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>X_HI 5.</USAGE>
+ <DESCRIPTION>Specifies the upper boundary of the box along X used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Y_LOW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Y_LOW -15.</USAGE>
+ <DESCRIPTION>Specifies the lower boundary of the box along Y used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Y_HI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Y_HI 5.</USAGE>
+ <DESCRIPTION>Specifies the upper boundary of the box along Y used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Z_LOW</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Z_LOW -15.</USAGE>
+ <DESCRIPTION>Specifies the lower boundary of the box along Z used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">Z_HI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>Z_HI 5.</USAGE>
+ <DESCRIPTION>Specifies the upper boundary of the box along Z used to sample the potential.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMAX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX 2.5</USAGE>
+ <DESCRIPTION>Specifies the maximum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMAX_KIND are specified.</DESCRIPTION>
+ <DEFAULT_VALUE>2.50000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RMIN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN 2.1</USAGE>
+ <DESCRIPTION>Specifies the minimum distance a fit point is away from an atom. Valid for all atomic kinds for which no RMIN_KIND are specified.</DESCRIPTION>
+ <DEFAULT_VALUE>2.10000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">RMAX_KIND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMAX 2.5 Br</USAGE>
+ <DESCRIPTION>Specifies the maximum distance a fit point is away from an atom of a given kind</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">RMIN_KIND</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RMIN 2.1 Br</USAGE>
+ <DESCRIPTION>Specifies the minimum distance a fit point is away from an atom of a given kind</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PERIODIC_SYS</NAME>
+ <DESCRIPTION>Specifies the parameter for sampling the RESP fitting points for periodic systems, i.e. systems that involve surfaces. This section can only be used with periodic Poisson solver and cell. To see, which grid points were used, switch on COORD_FIT_POINTS in the PRINT section.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ATOM_LIST</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_LIST 1 2 3 or 1..3</USAGE>
+ <DESCRIPTION>Specifies the list of indexes of atoms used to define the region for the RESP fitting. The list should contain indexes of atoms of the first surface layer.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE <real> <real></USAGE>
+ <DESCRIPTION>Range where the fitting points are sampled. A range of 3 to 5 Angstroms means that the fitting points are sampled in the region of 3 to 5 Angstroms above the surface which is defined by atom indexes given in ATOM_LIST.</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LENGTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LENGTH <real></USAGE>
+ <DESCRIPTION>Length of the sampling box, i.e. a box of this length and the height specified by RANGE is defined above each surface atom given in ATOM_LIST. The grid points in the boxes are accepted as fitting point. Should be in the range of the nearest neighbour distance (a bit larger to be on the safe side). Allows for a refined sampling of grid points in case of corrugated surfaces.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SURF_DIRECTION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>X</NAME>
+ <DESCRIPTION>surface layers are piled up in x-direction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Y</NAME>
+ <DESCRIPTION>surface layers are piled up in y-direction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>Z</NAME>
+ <DESCRIPTION>surface layers are piled up in z-direction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>-X</NAME>
+ <DESCRIPTION>surface layers are piled up in -x-direction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>-Y</NAME>
+ <DESCRIPTION>surface layers are piled up in -y-direction</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>-Z</NAME>
+ <DESCRIPTION>surface layers are piled up in -z-direction</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SURF_DIRECTION Z</USAGE>
+ <DESCRIPTION>Specifies what above the surface means. Defines the direction.</DESCRIPTION>
+ <DEFAULT_VALUE>Z</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options specific for the RESP code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the run.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COORD_FIT_POINTS</NAME>
+ <DESCRIPTION>Controls the printing of the coordinates of the grid points used for periodic RESP fitting. This section is intended to be only used for testing (you can get large files).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESP_FIT_POINTS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESP_CHARGES_TO_FILE</NAME>
+ <DESCRIPTION>Controls the printing of the RESP charges to a file.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESP_CHARGES</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>V_RESP_CUBE</NAME>
+ <DESCRIPTION>Controls the printing of the potential generated by the RESP CHARGES to a cube file. Prints the relative root-mean-square (RRMS) and root-mean-square (RMS) errors.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>RESP_POTENTIAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STRIDE 2 2 2</USAGE>
+ <DESCRIPTION>The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.</DESCRIPTION>
+ <DEFAULT_VALUE>2 2 2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">APPEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>append the cube files when they already exist</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>Controls the calculation of atomic properties. Printing is controled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Kikuchi2009</NAME>
+ <NUMBER>120</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY {logical}</USAGE>
+ <DESCRIPTION>Calculate atomic energies</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRESSURE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRESSURE {logical}</USAGE>
+ <DESCRIPTION>Calculate atomic pressure tensors</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FIT_CHARGE</NAME>
+ <DESCRIPTION>This section is used to print the density derived atomic point charges.The fit of the charges is controlled through the DENSITY_FITTING section</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE_OF_DENSITY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FULL</NAME>
+ <DESCRIPTION>Full density</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPIN</NAME>
+ <DESCRIPTION>Spin density</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE_OF_DENSITY (FULL|SPIN)</USAGE>
+ <DESCRIPTION>Specifies the type of density used for the fitting</DESCRIPTION>
+ <DEFAULT_VALUE>FULL</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Properties that you want to output and that are common to all methods</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of basic information generated by force_eval</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FORCES</NAME>
+ <DESCRIPTION>Controls the printing of the forces after each force evaluation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIGITS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIGITS 6</USAGE>
+ <DESCRIPTION>Specifies the number of digits used for the printing of the forces</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GRID_INFORMATION</NAME>
+ <DESCRIPTION>Controls the printing of information regarding the PW and RS grid structures.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>TOTAL_NUMBERS</NAME>
+ <DESCRIPTION>Controls the printing of the total number of atoms, kinds,...</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DISTRIBUTION</NAME>
+ <DESCRIPTION>Controls the printing of the distribution of molecules, atoms, ...</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DISTRIBUTION2D</NAME>
+ <DESCRIPTION>Controls the printing of the distribution of matrix blocks,...</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DISTRIBUTION1D</NAME>
+ <DESCRIPTION>Each node prints out its distribution info ...</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>STRESS_TENSOR</NAME>
+ <DESCRIPTION>Controls the printing of the stress tensor</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NDIGITS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NDIGITS 6</USAGE>
+ <DESCRIPTION>Specifies the number of digits used for the printing of the stress tensor</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>FARMING</NAME>
+ <DESCRIPTION>Describes a farming job, in which multiple inputs are executed.
+The RUN_TYPE in the global section has to be set to NONE for FARMING.
+The different groups are executed in parallel. The jobs inside the same groups in series.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MASTER_SLAVE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MASTER_SLAVE</USAGE>
+ <DESCRIPTION>If a master-slave setup should be employed, in which one process is used to distribute the tasks. This is most useful to load-balance if not all jobs have the same length, and a lot of CPUs/groups are availabe.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NGROUPS</NAME>
+ <NAME type="alias">NGROUP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ngroups 4</USAGE>
+ <DESCRIPTION>Gives the preferred number of working groups.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>group_size 2</USAGE>
+ <DESCRIPTION>Gives the preferred size of a working group, groups will always be equal or larger than this size.</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_PARTITION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>group_partition 2 2 4 2 4</USAGE>
+ <DESCRIPTION>gives the exact number of processors for each group.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_JOBS_PER_GROUP</NAME>
+ <NAME type="alias">MAX_JOBS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>max_step 4</USAGE>
+ <DESCRIPTION>maximum number of jobs executed per group</DESCRIPTION>
+ <DEFAULT_VALUE>65535</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CYCLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CYCLE</USAGE>
+ <DESCRIPTION>If farming should process all jobs in a cyclic way, stopping only if MAX_JOBS_PER_GROUP is exceeded.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WAIT_TIME</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WAIT_TIME 0.1</USAGE>
+ <DESCRIPTION>Time to wait [s] for a new task if no task is currently available, make this zero if no clock is available</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DO_RESTART</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DO_RESTART</USAGE>
+ <DESCRIPTION>Restart a farming job (and should pick up where the previous left off)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the restart file to use for restarting a FARMING run. If not specified the name is determined from PROJECT name.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>JOB</NAME>
+ <DESCRIPTION>description of the jobs to be executed</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">DIRECTORY</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIRECTORY /my/path</USAGE>
+ <DESCRIPTION>the directory in which the job should be executed</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">INPUT_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INPUT_FILE_NAME my_input.inp</USAGE>
+ <DESCRIPTION>the filename of the input file</DESCRIPTION>
+ <DEFAULT_VALUE>input.inp</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OUTPUT_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OUTPUT_FILE_NAME my_input.inp</USAGE>
+ <DESCRIPTION>the filename of the output file, if not specified will use the project name in the &GLOBAL section.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JOB_ID</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JOB_ID 13</USAGE>
+ <DESCRIPTION>An ID used to indentify a job in DEPENDENCIES. JOB_IDs do not need to be unique, dependencies will be on all jobs with a given ID. If no JOB_ID is given, the index of the &JOB section in the input file will be used.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DEPENDENCIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DEPENDENCIES 13 1 7</USAGE>
+ <DESCRIPTION>specifies a list of JOB_IDs on which the current job depends. The current job will not be executed before all the dependencies have finished. The keyword requires a MASTER_SLAVE farming run. Beyond the default case, some special cases might arise: 1) circular dependencies will lead to a deadlock. 2) This keyword is not compatible with CYCLE. 3) MAX_JOBS_PER_GROUP is ignored (though only a total of MAX_JOBS_PER_GROUP*NGROUPS jobs will be executed) 4) dependencies on jobs that will not be executed (due to RESTART or MAX_JOBS_PER_GROUP) are ignored. Additionally, note that, on some file systems, output (restart) files might not be immediately available on all compute nodes,potentially resulting in unexpected failures.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>controls the printing of FARMING specific output</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>controls the printing of the restart for FARMING.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>FARMING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTIMIZE_INPUT</NAME>
+ <DESCRIPTION>describes an input optimization job, in which parameters in input files get optimized.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>FORCE_MATCHING</NAME>
+ <DESCRIPTION>Perform a force matching minimization.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD FORCE_MATCHING</USAGE>
+ <DESCRIPTION>What kind of input optimization to perform.</DESCRIPTION>
+ <DEFAULT_VALUE>FORCE_MATCHING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY 0.00001</USAGE>
+ <DESCRIPTION>Final accuracy requested in optimization (RHOEND)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE 0.005</USAGE>
+ <DESCRIPTION>Initial step size for search algorithm (RHOBEG)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FUN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FUN 1000</USAGE>
+ <DESCRIPTION>Maximum number of function evaluations</DESCRIPTION>
+ <DEFAULT_VALUE>5000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ITER_START_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ITER_START_VAL 0</USAGE>
+ <DESCRIPTION>Used for restarting, starting value of the iteration</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE_VARIABLES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE_VARIABLES 20</USAGE>
+ <DESCRIPTION>Percentage randomization of the free variables applied initially</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>VARIABLE</NAME>
+ <DESCRIPTION>Defines initial values for variables and their labels</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">VALUE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VALUE 0.0</USAGE>
+ <DESCRIPTION>Initial value of the variable</DESCRIPTION>
+ <DEFAULT_UNIT>internal_cp2k</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FIXED</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FIXED</USAGE>
+ <DESCRIPTION>Is this variable fixed or should it be optimized.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">LABEL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LABEL PRM01</USAGE>
+ <DESCRIPTION>The label used in the input file, i.e. ${LABEL} will be replaced by the VALUE specified.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FORCE_MATCHING</NAME>
+ <DESCRIPTION>Specify the force matching input.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">OPTIMIZE_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OPTIMIZE_FILE_NAME my_input.inp</USAGE>
+ <DESCRIPTION>the filename of the input file which contains the parameters to be optimized</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REF_TRAJ_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REF_TRAJ_FILE_NAME pos.xyz</USAGE>
+ <DESCRIPTION>the filename of the reference coordinates.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REF_FORCE_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REF_FORCE_FILE_NAME frc.xyz</USAGE>
+ <DESCRIPTION>the filename of the reference forces, should also contain the energy</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REF_CELL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REF_CELL_FILE_NAME project.cell</USAGE>
+ <DESCRIPTION>the filename of the reference cell</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>group_size 2</USAGE>
+ <DESCRIPTION>Gives the preferred size of a working group, groups will always be equal or larger than this size.Usually this should take the number of cores per socket into account for good performance.</DESCRIPTION>
+ <DEFAULT_VALUE>6</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRAME_START</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRAME_START 1</USAGE>
+ <DESCRIPTION>starting frame to be used from the reference trajectory</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRAME_STOP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRAME_STOP -1</USAGE>
+ <DESCRIPTION>final frame to be used from the reference trajectory (all=-1)</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRAME_STRIDE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRAME_STRIDE 1</USAGE>
+ <DESCRIPTION>stride when using the reference trajectory</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRAME_COUNT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRAME_COUNT 100</USAGE>
+ <DESCRIPTION>Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride to have them as fas apart as possible (all=-1).</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_WEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY_WEIGHT 0.1</USAGE>
+ <DESCRIPTION>Relative weight of the energy RMSD vs the force RMSD</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT_AVERAGE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT_AVERAGE</USAGE>
+ <DESCRIPTION>Shift averages of the energies before computing energy RMSD.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT_QM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT_QM -17.0</USAGE>
+ <DESCRIPTION>Shift of the reference energies applied before computing energy RMSD.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHIFT_MM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHIFT_MM 0.0</USAGE>
+ <DESCRIPTION>Shift of the fit energies applied before computing energy RMSD.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>COMPARE_ENERGIES</NAME>
+ <DESCRIPTION>A comparison of energies between fit and reference</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>compare_energies</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COMPARE_FORCES</NAME>
+ <DESCRIPTION>A comparison of forces between fit and reference</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>compare_forces</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HISTORY</NAME>
+ <DESCRIPTION>writes a history of the function value and parameters</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>history</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>writes an input file that can be used to restart</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>optimize</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BACKUP_COPIES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BACKUP_COPIES {int}</USAGE>
+ <DESCRIPTION>Specifies the maximum index of backup copies.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTIMIZE_BASIS</NAME>
+ <DESCRIPTION>describes a basis optimization job, in which an ADMM like approach is used to find the best exponents and/or coefficients to match a given training set.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_TEMPLATE_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_TEMPLATE_FILE <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file, containing the structure of the new basis set</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_SET</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_WORK_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_WORK_FILE <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file which is created to be read as initial guess</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_WORK_FILE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_OUTPUT_FILE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_OUTPUT_FILE <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file containing the optimized basis</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_OUTPUT_FILE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WRITE_FREQUENCY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WRITE_FREQUENCY 1000</USAGE>
+ <DESCRIPTION>Frequency at which the intermediate results should be written</DESCRIPTION>
+ <DEFAULT_VALUE>5000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_CONDITION_NUMBER</USAGE>
+ <DESCRIPTION>Determines whether condition number should be part of optimization or not</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">BASIS_COMBINATIONS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_COMBINATIONS SET_ID(KIND1) SET_ID(KIND2) ...</USAGE>
+ <DESCRIPTION>If multiple atomic kinds are fitted at the same time, this keyword allows to specify which basis sets should be used together in optimization (underived set ID=0). If skipped all combinations are used. The order is taken as the kinds and sets are specified in the input</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">RESIDUUM_WEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESIDUUM_WEIGHT REAL</USAGE>
+ <DESCRIPTION>This keyword allows to give different weight factors to the residuum of the different basis combinations. The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CONDITION_WEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONTITION_WEIGHT REAL</USAGE>
+ <DESCRIPTION>This keyword allows to give different weight factors to the condition number of different basis combinations (LOG(cond) is used). The first entry corresponds to the original basis sets. Every further value is assigned to the combinations in the order given for BASIS_COMBINATIONS.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">GROUP_PARTITION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_PARTITION INT INT ...</USAGE>
+ <DESCRIPTION>Allows the specification of the group mpi group sizes in parallel runs. If less Groups than tasks are speciefied, consecutive calculations Will be assigned to one group (derived basis sets and then training sets) If keyword is skipped, equal group sizes will be generated trying to fit all calculations.</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>FIT_KIND</NAME>
+ <DESCRIPTION>specicifies the atomic kinds to be fitted and the basis sets associated with the kind.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>H</USAGE>
+ <DESCRIPTION>The name of the kind described in this section.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>H</USAGE>
+ <DESCRIPTION>The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.</DESCRIPTION>
+ <DEFAULT_VALUE>DEFAULT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_DEGREES_OF_FREEDOM</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ALL</NAME>
+ <DESCRIPTION>Set all parameters in the basis to be variable.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Set all parameters in the basis to be fixed.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COEFFICIENTS</NAME>
+ <DESCRIPTION>Set all coefficients in the basis set to be variable.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EXPONENTS</NAME>
+ <DESCRIPTION>Set all exponents in the basis to be variable.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_DEGREES_OF_FREEDOM ALL</USAGE>
+ <DESCRIPTION>Specifies the initial degrees of freedom in the basis optimization.This can be used to make further specifications easier</DESCRIPTION>
+ <DEFAULT_VALUE>COEFFICIENTS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SWITCH_COEFF_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SWITCH_COEFF_STATE SET L CONTRACTION IPGF</USAGE>
+ <DESCRIPTION>Allows to switch the state of a given coefficient from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum i'th contraction and i'th coefficient</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SWITCH_CONTRACTION_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SWITCH_CONTRACTION_STATE SET L CONTRACTION</USAGE>
+ <DESCRIPTION>Allows to switch the state of a given contraction from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum and i'th contraction</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SWITCH_EXP_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SWITCH_EXP_STATE SET IEXP</USAGE>
+ <DESCRIPTION>Allows to switch the state of a given exponent from current state (varibale/fixed)) to the opposite state. The two integers indicate the set number and i'th exponent</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">SWITCH_SET_STATE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SWITCH_SET_STATE SET IEXP</USAGE>
+ <DESCRIPTION>Allows to switch the states of in a set from current state (varibale/fixed)) to the opposite state. The two integers indicate the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>CONSTRAIN_EXPONENTS</NAME>
+ <DESCRIPTION>specicifies contraints for the exponents to be fitted. Only a single constraint can be applied to an exponent</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_EXP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>USE_EXP SET IEXP</USAGE>
+ <DESCRIPTION>Defines the exponent to be constraint. The two integers indicate the set number and i'th exponent. The value -1 can be used to mark all sets/expoenents in a set.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BOUNDARIES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BOUNDARIES LOWER UPPER</USAGE>
+ <DESCRIPTION>Defines the boundaries to which the optimization is restricted. First value is the lower bound, second value is the upper bound.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_VAR_FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_VAR_FRACTION REAL</USAGE>
+ <DESCRIPTION>Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>DERIVED_BASIS_SETS</NAME>
+ <DESCRIPTION>This section can be used to create subsets of a basis which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV should be fitted.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_SET</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERNCE_SET INTEGER</USAGE>
+ <DESCRIPTION>Specifies the reference basis ID which is used as template to create the new set. The original basis has ID 0. All follwing sets are counted in order as specified in the Input. The decriptors always assume the structure of the input basis set.</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">REMOVE_CONTRACTION</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REMOVE_CONTRACTION SET L ICONTRACTION</USAGE>
+ <DESCRIPTION>Can be used to remove a contraction from the reference basis set. The contraction is speciefied by set number, angular momentum and number of contraction. The decriptors always assume the structure of the input basis set.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">REMOVE_SET</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REMOVE_SET SET</USAGE>
+ <DESCRIPTION>Can be used to remove a set from the reference basis set.</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>TRAINING_FILES</NAME>
+ <DESCRIPTION>specicifies the location in which the files necessary for fitting procedure are located. Each Training set needs a reptition of this section.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DIRECTORY</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DIRECTORY /my/path</USAGE>
+ <DESCRIPTION>the directory in which the files are placed</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">INPUT_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INPUT_FILE_NAME my_input.inp</USAGE>
+ <DESCRIPTION>the filename of the input file used to run the original calcuation</DESCRIPTION>
+ <DEFAULT_VALUE>input.inp</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPTIMIZATION</NAME>
+ <DESCRIPTION>sets the parameters for optimizition, output frequency and restarts</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY 0.00001</USAGE>
+ <DESCRIPTION>Final accuracy requested in optimization (RHOEND)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE 0.005</USAGE>
+ <DESCRIPTION>Initial step size for search algorithm (RHOBEG)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FUN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FUN 1000</USAGE>
+ <DESCRIPTION>Maximum number of function evaluations</DESCRIPTION>
+ <DEFAULT_VALUE>5000</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SWARM</NAME>
+ <DESCRIPTION>Section to control swarm runs. The swarm framework provides a common ground for master/worker algorithms.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">BEHAVIOR</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GLOBAL_OPT</NAME>
+ <DESCRIPTION>Runs global geometry optimisation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BEHAVIOR <STRING></USAGE>
+ <DESCRIPTION>Which behaviour should control the swarm.</DESCRIPTION>
+ <DEFAULT_VALUE>GLOBAL_OPT</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">NUMBER_OF_WORKERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of workers used for swarm.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLAY_COMMUNICATION_LOG</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLAY_COMMUNICATION_LOG <CHARACTER></USAGE>
+ <DESCRIPTION>Filename of communication log of previous run. Use this to restart a swarm.</DESCRIPTION>
+ <DEFAULT_VALUE>swarm_translog_replay.xyz</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>The maximum number iterations the master should perform</DESCRIPTION>
+ <DEFAULT_VALUE>2147483647</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing properties during a global optimization run</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WORKER_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of the worker's basic information during the global optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MASTER_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of the masters's basic information during the global optimization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>COMMUNICATION_LOG</NAME>
+ <DESCRIPTION>Log all the communication between workers and master. Needed for restart.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GLOBAL_OPT</NAME>
+ <DESCRIPTION>Section to control global geometry optimizations.</DESCRIPTION>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MINIMA_HOPPING</NAME>
+ <DESCRIPTION>Runs Minima-Hopping algorithm.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MINIMA_CRAWLING</NAME>
+ <DESCRIPTION>Runs Minima-Crawling algorithm.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Methods to use for optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>MINIMA_HOPPING</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">E_TARGET</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Target Energy, the optimization will quit once a lower potential energy is reached.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.79769313+308</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD_BUMPS_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of bumps in potential energy after which MD runs ends.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BUMP_STEPS_UPWARDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of MD steps with potential energy increases required for a bump.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BUMP_STEPS_DOWNWARDS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of MD steps with potential energy decreases required for a bump.</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRAGMENTATION_THRESHOLD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Threshold for atom distance used for detecting fragmentation of clusters.</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRESS_TRAJECTORY</NAME>
+ <DESCRIPTION>Printkey to controll the writting of the progress trajectory. This trajectory contains the minima, which are lower in energy than the by then lowerest.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HISTORY</NAME>
+ <DESCRIPTION>Section controling the history of visited minima and how minima are recognized at a later point.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the difference of two energies is below this threshold they are considert equal.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FINGERPRINT_PRECISION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If the euclidean distance of two fingerprints is below this threshold, they are considert equal.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MINIMA_HOPPING</NAME>
+ <DESCRIPTION>Section controlling the Minima Hopping method.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Goedecker2004</NAME>
+ <NUMBER>130</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA_1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Factor used to increase temperature when escape failed, should be larger than 1.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA_2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Factor used to increase temperature when escape found known minima, should be larger than 1.</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA_3</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Factor used to decrease temperature when escape succeeded, should be smaller than 1.</DESCRIPTION>
+ <DEFAULT_VALUE>9.09090909E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_1</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Factor used to decrease acceptance energy, when minima was accepted, should be smaller than 1.</DESCRIPTION>
+ <DEFAULT_VALUE>9.80000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA_2</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Factor used to increase acceptance energy, when minima was rejected, should be larger than 1.</DESCRIPTION>
+ <DEFAULT_VALUE>1.02040816E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">E_ACCEPT_INIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Initial value of acceptance energy</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-03</DEFAULT_VALUE>
+ <DEFAULT_UNIT>hartree</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE_INIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Initially temperature in Kelvin</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHARE_HISTORY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>If set all worker will use a single share history of visited minima.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MINIMA_CRAWLING</NAME>
+ <DESCRIPTION>Section controls Minima Crawling run.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPSTEP_BASE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Base used to calculate temperature steps base**n</DESCRIPTION>
+ <DEFAULT_VALUE>1.10000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPSTEP_MAX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Maximum number of temperature steps.</DESCRIPTION>
+ <DEFAULT_VALUE>100</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPDIST_UPDATE_WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Width of gaussian used to update temperature distribution.</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPDIST_UPDATE_HEIGHT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Height of gaussian used to update temperature distribution.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPERATURE_INIT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Initial temperature in Kelvin</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TEMPDIST_INIT_WIDTH</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Initial width of temperature distribution.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WORKER_PER_MINIMA</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Maximum number of active workers per Minima.</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ESCAPE_HISTORY_LENGTH</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Number of escapes averaged for scoring of minima.</DESCRIPTION>
+ <DEFAULT_VALUE>10</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MINIMA_TRAJECTORY</NAME>
+ <DESCRIPTION>Printkey to controll the writting of the minima trajectory. This trajectory contains all encountered local minima.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">UNIT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>UNIT angstrom</USAGE>
+ <DESCRIPTION>Specify the unit of measurement for the quantity in output. All available CP2K units can be used.</DESCRIPTION>
+ <DEFAULT_VALUE>angstrom</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXT_RESTART</NAME>
+ <DESCRIPTION>Section for external restart, specifies an external input file where to take positions,...</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <NAME type="alias">EXTERNAL_FILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specifies the name of restart file (or any other input file) to be read. Only fields relevant to a restart will be used (unless switched off with the keywords in this section)</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BINARY_RESTART_FILE_NAME</NAME>
+ <NAME type="alias">BINARY_RESTART_FILE</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specifies the name of an additional restart file from which selected input sections are read in binary format (see SPLIT_RESTART_FILE).</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_DEFAULT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>This keyword controls the default value for all possible restartable keywords, unless explicitly defined. For example setting this keyword to .FALSE. does not restart any quantity. If, at the same time, one keyword is set to .TRUE. only that quantity will be restarted.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_COUNTERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the counters in MD schemes</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the positions from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_VEL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the velocities from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_RANDOMG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the random number generator from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_SHELL_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the positions of the shells from the external file (only if shell-model)</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_CORE_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the positions of the cores from the external file (only if shell-model)</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_OPTIMIZE_INPUT_VARIABLES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart with the optimize input variables</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_SHELL_VELOCITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the velocities of the shells from the external file (only if shell-model)</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_CORE_VELOCITY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Takes the velocities of the shells from the external file (only if shell-model)</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_BAROSTAT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the barostat from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_BAROSTAT_THERMOSTAT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the barostat thermostat from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_SHELL_THERMOSTAT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the shell thermostat from the external file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_THERMOSTAT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the nose thermostats of the particles from the EXTERNAL file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_CELL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the cell (and cell_ref) from the EXTERNAL file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_METADYNAMICS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts hills from a previous metadynamics run from the EXTERNAL file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_WALKERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts walkers informations from a previous metadynamics run from the EXTERNAL file</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_BAND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts positions and velocities of the Band.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_QMMM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the following specific QMMM info: translation vectors.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_CONSTRAINT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts constraint section. It's necessary when doing restraint calculation to have a perfect energy conservation. For constraints only it's use is optional.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_BSSE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts information for BSSE calculations.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_DIMER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts information for DIMER geometry optimizations.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_AVERAGES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts information for AVERAGES.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_RTP</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">CUSTOM_PATH</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_PINT_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart bead positions from PINT%BEADS%COORD.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_PINT_VEL</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart bead velocities from PINT%BEADS%VELOCITY.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_PINT_NOSE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart Nose thermostat for beads from PINT%NOSE.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_PINT_GLE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart GLE thermostat for beads from PINT%GLE.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HELIUM_POS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart helium positions from PINT%HELIUM%COORD.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HELIUM_PERMUTATION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart helium permutation state from PINT%HELIUM%PERM.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HELIUM_FORCE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HELIUM_RNG</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts helium random number generators from PINT%HELIUM%RNG_STATE.</DESCRIPTION>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_HELIUM_DENSITIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Restarts helium density distributions from PINT%HELIUM%RHO.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VIBRATIONAL_ANALYSIS</NAME>
+ <DESCRIPTION>Section to setup parameters to perform a Normal Modes analysis.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DX</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the increment to be used to construct the HESSIAN with finite difference method</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ <DEFAULT_UNIT>bohr</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NPROC_REP</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PROC_DIST_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>INTERLEAVED</NAME>
+ <DESCRIPTION>Interleaved distribution</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLOCKED</NAME>
+ <DESCRIPTION>Blocked distribution</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PROC_DIST_TYPE (INTERLEAVED|BLOCKED)</USAGE>
+ <DESCRIPTION>Specify the topology of the mapping of processors into replicas.</DESCRIPTION>
+ <DEFAULT_VALUE>BLOCKED</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FULLY_PERIODIC</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Avoids to clean rotations from the Hessian matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INTENSITIES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Calculation of the IR-Intensities. Calculation of dipols has to be specified explicitly</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>MODE_SELECTIVE</NAME>
+ <DESCRIPTION>All parameters needed for to run a mode selective vibrational analysis</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREQUENCY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREQUENCY {REAL}</USAGE>
+ <DESCRIPTION>value close to the expected value of the frequency for to look for. If the block Davidson algorithm is applied, the nrep closest frequencies are tracked.</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE {REAL} {REAL}</USAGE>
+ <DESCRIPTION>Track modes in a given range of frequencies. No warranty that the set of frequencies is complete.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms which should be displaced for the Initial guess</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_MAX_VAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_MAX_VAL {REAL}</USAGE>
+ <DESCRIPTION>Convergence criterium for the davidson algorithm. Specifies the maximal value in the residuum vectors</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_NORM</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_NORM {REAL}</USAGE>
+ <DESCRIPTION>Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm of the residuum vectors</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">INITIAL_GUESS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BFGS_HESS</NAME>
+ <DESCRIPTION>get the first displacement vector out of the BFGS approximate Hessian</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ATOMIC</NAME>
+ <DESCRIPTION>use random displacements for a set of atoms specified</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>use data from MS_RESTART as initial guess</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RESTART_VEC</NAME>
+ <DESCRIPTION>use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MOLDEN_RESTART</NAME>
+ <DESCRIPTION>use the .mol file of a former run, to restart a vector(similar to Restart_vec, but a different file FORMAT is used)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INITIAL_GUESS BFGS_HESS</USAGE>
+ <DESCRIPTION>The type of initial guess for the normal modes</DESCRIPTION>
+ <DEFAULT_VALUE>ATOMIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RESTART_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RESTART_FILE_NAME {filename}</USAGE>
+ <DESCRIPTION>Specifies the name of the file used to create the restarted vectors</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>INVOLVED_ATOMS</NAME>
+ <DESCRIPTION>All parameters needed for the tracking of modes dominated by the motion of selected atoms</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANGE {REAL} {REAL}</USAGE>
+ <DESCRIPTION> Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked. If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">INVOLVED_ATOMS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>INVOLVED_ATOMS {integer} {integer} .. {integer}</USAGE>
+ <DESCRIPTION>Specifies the list of atoms on which the tracked eigenvector should have the highest value similar to looking for the vibration of a set of atoms</DESCRIPTION>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="yes">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing mode selective vibrational analysis</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MS_RESTART</NAME>
+ <DESCRIPTION>Controls the printing of the Mode Selective Restart file.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section controlling the print information during a vibrational analysis.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the vibrational analysis banner</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about the vibrational method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MOLDEN_VIB</NAME>
+ <DESCRIPTION>Controls the printing for visualization in molden format</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>VIBRATIONS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ROTATIONAL_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info during the cleaning of the rotational degrees of freedom.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COORDINATES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Prints atomic coordinates after rotation</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ATOM</NAME>
+ <DESCRIPTION>Section handling input for atomic calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ATOMIC_NUMBER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Specify the atomic number</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ELEMENT</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELEMENT char</USAGE>
+ <DESCRIPTION>Specify the element to be calculated</DESCRIPTION>
+ <DEFAULT_VALUE>H</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RUN_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Perform no run</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ENERGY</NAME>
+ <DESCRIPTION>Perform energy optimization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BASIS_OPTIMIZATION</NAME>
+ <DESCRIPTION>Perform basis optimization</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PSEUDOPOTENTIAL_OPTIMIZATION</NAME>
+ <DESCRIPTION>Perform pseudopotential optimization</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RUN_TYPE (NONE|ENERGY|BASIS_OPTIMIZATION|PSEUDOPOTENTIAL_OPTIMIZATION)</USAGE>
+ <DESCRIPTION>Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]</DESCRIPTION>
+ <DEFAULT_VALUE>ENERGY</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COULOMB_INTEGRALS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION>Use analytical method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SEMI_ANALYTIC</NAME>
+ <DESCRIPTION>Use semi-analytical method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Use numerical method</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COULOMB_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)</USAGE>
+ <DESCRIPTION>Method to calculate Coulomb integrals</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXCHANGE_INTEGRALS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ANALYTIC</NAME>
+ <DESCRIPTION>Use analytical method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SEMI_ANALYTIC</NAME>
+ <DESCRIPTION>Use semi-analytical method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Use numerical method</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXCHANGE_INTEGRALS (ANALYTIC|SEMI_ANALYTIC|NUMERIC)</USAGE>
+ <DESCRIPTION>Method to calculate Exchange integrals</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CORE</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CORE 1s2 ... or CORE [Ne] or CORE none for 0 electron cores</USAGE>
+ <DESCRIPTION>Specifies the core electrons for a pseudopotential</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="yes">
+ <NAME type="default">ELECTRON_CONFIGURATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ELECTRON_CONFIGURATION (1) [Ne] 3s2 ...</USAGE>
+ <DESCRIPTION>Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ANGULAR_MOMENTUM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ANGULAR_MOMENTUM 3</USAGE>
+ <DESCRIPTION>Specifies the largest angular momentum calculated [0-3]</DESCRIPTION>
+ <DEFAULT_VALUE>3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_STATES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_STATES 5 5 5 3</USAGE>
+ <DESCRIPTION>Specifies the number of states calculated per l value</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Section of possible print options specific of the ATOM code.</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_BANNER</NAME>
+ <DESCRIPTION>Controls the printing of the banner of the ATOM program</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>METHOD_INFO</NAME>
+ <DESCRIPTION>Controls the printing of method information</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>BASIS_SET</NAME>
+ <DESCRIPTION>Controls the printing of the basis sets</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POTENTIAL</NAME>
+ <DESCRIPTION>Controls the printing of the potentials</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FIT_DENSITY</NAME>
+ <DESCRIPTION>Fit the total electronic density to a linear combination of Gaussian functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_GTO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_GTO integer</USAGE>
+ <DESCRIPTION>Number of Gaussian type functions for density fit</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FIT_KGPOT</NAME>
+ <DESCRIPTION>Fit an approximation to the non-additive kinetic energy potential used in KG</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_GAUSSIAN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_GAUSSIAN integer</USAGE>
+ <DESCRIPTION>Number of Gaussian terms for the fit</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_POLYNOM</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_POLYNOM integer</USAGE>
+ <DESCRIPTION>Number of terms in the polynomial expansion</DESCRIPTION>
+ <DEFAULT_VALUE>4</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RESPONSE_BASIS</NAME>
+ <DESCRIPTION>Calculate a response basis set contraction scheme</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_CHARGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_CHARGE real</USAGE>
+ <DESCRIPTION>Variation of charge used in finite difference calculation</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DERIVATIVES</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DERIVATIVES integer</USAGE>
+ <DESCRIPTION>Number of wavefunction derivatives to calculate</DESCRIPTION>
+ <DEFAULT_VALUE>2</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>SCF_INFO</NAME>
+ <DESCRIPTION>Controls the printing of SCF information</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ORBITALS</NAME>
+ <DESCRIPTION>Controls the printing of the optimized orbitals information</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FIT_PSEUDO</NAME>
+ <DESCRIPTION>Controls the printing of FIT PSEUDO task</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>FIT_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of FIT BASIS task</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>UPF_FILE</NAME>
+ <DESCRIPTION>Write GTH pseudopotential in UPF format</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ENERGIES_MINUS_KINETIC</NAME>
+ <DESCRIPTION>Print out the total energy and orbital energies without the kinetic energy component. Useful for atomic calculations usedduring SCPTB parametrization</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>DEBUG</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>AE_BASIS</NAME>
+ <DESCRIPTION>Section of basis set information for all-electron calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEOMETRICAL_GTO</NAME>
+ <DESCRIPTION>Geometrical Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONTRACTED_GTO</NAME>
+ <DESCRIPTION>Contracted Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SLATER</NAME>
+ <DESCRIPTION>Slater-type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERICAL</NAME>
+ <DESCRIPTION>Numerical basis type</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)</USAGE>
+ <DESCRIPTION>Basis set type</DESCRIPTION>
+ <DEFAULT_VALUE>GAUSSIAN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_GTO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_GTO 5 5 5</USAGE>
+ <DESCRIPTION>Number of Gaussian type functions for s, p, d, ...</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_SLATER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_SLATER 5 5 5</USAGE>
+ <DESCRIPTION>Number of Slater type functions for s, p, d, ...</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_INDEX 0 2 5 4</USAGE>
+ <DESCRIPTION>Starting index for Geometrical Basis sets</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for s functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for p functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for d functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">F_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>F_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for f functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_QUANTUM_NUMBERS 1 2 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for s functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_QUANTUM_NUMBERS 2 3 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for p functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D_QUANTUM_NUMBERS 3 4 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for d functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">F_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>F_QUANTUM_NUMBERS 4 5 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for f functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEOMETRICAL_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEOMETRICAL_FACTOR real</USAGE>
+ <DESCRIPTION>Geometrical basis: factor C in a*C^k</DESCRIPTION>
+ <DEFAULT_VALUE>2.60000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_START_VALUE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_START_VALUE real</USAGE>
+ <DESCRIPTION>Geometrical basis: starting value a in a*C^k</DESCRIPTION>
+ <DEFAULT_VALUE>1.60000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_SET</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET</NAME>
+ <NAME type="alias">ORBITAL_BASIS_SET</NAME>
+ <NAME type="alias">ORB_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The contracted Gaussian basis set</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GC_SIMPLE</NAME>
+ <DESCRIPTION>Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_TRANSFORMED</NAME>
+ <DESCRIPTION>Transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_LOG</NAME>
+ <DESCRIPTION>Logarithmic transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)</USAGE>
+ <DESCRIPTION>Algorithm to construct the atomic radial grids</DESCRIPTION>
+ <DEFAULT_VALUE>GC_LOG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_POINTS integer</USAGE>
+ <DESCRIPTION>Number of radial grid points</DESCRIPTION>
+ <DEFAULT_VALUE>400</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_EIGENVALUE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_EIGENVALUE real</USAGE>
+ <DESCRIPTION>Cutoff of overlap matrix eigenvalues included into basis</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>BASIS</NAME>
+ <DESCRIPTION>Section used to specify a general basis set for QM calculations.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K Basis Set Standard Format</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PP_BASIS</NAME>
+ <DESCRIPTION>Section of basis set information for pseudopotential calculations.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GEOMETRICAL_GTO</NAME>
+ <DESCRIPTION>Geometrical Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>CONTRACTED_GTO</NAME>
+ <DESCRIPTION>Contracted Gaussian type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SLATER</NAME>
+ <DESCRIPTION>Slater-type orbitals</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERICAL</NAME>
+ <DESCRIPTION>Numerical basis type</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)</USAGE>
+ <DESCRIPTION>Basis set type</DESCRIPTION>
+ <DEFAULT_VALUE>GAUSSIAN</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_GTO</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_GTO 5 5 5</USAGE>
+ <DESCRIPTION>Number of Gaussian type functions for s, p, d, ...</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_SLATER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_SLATER 5 5 5</USAGE>
+ <DESCRIPTION>Number of Slater type functions for s, p, d, ...</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">START_INDEX</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>START_INDEX 0 2 5 4</USAGE>
+ <DESCRIPTION>Starting index for Geometrical Basis sets</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for s functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for p functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for d functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">F_EXPONENTS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>F_EXPONENTS 1.0 2.0 ...</USAGE>
+ <DESCRIPTION>Exponents for f functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">S_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>S_QUANTUM_NUMBERS 1 2 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for s functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_QUANTUM_NUMBERS 2 3 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for p functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D_QUANTUM_NUMBERS 3 4 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for d functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">F_QUANTUM_NUMBERS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>F_QUANTUM_NUMBERS 4 5 ...</USAGE>
+ <DESCRIPTION>Main quantum numbers for f functions</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEOMETRICAL_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEOMETRICAL_FACTOR real</USAGE>
+ <DESCRIPTION>Geometrical basis: factor C in a*C^k</DESCRIPTION>
+ <DEFAULT_VALUE>2.60000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_START_VALUE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_START_VALUE real</USAGE>
+ <DESCRIPTION>Geometrical basis: starting value a in a*C^k</DESCRIPTION>
+ <DEFAULT_VALUE>1.60000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the basis set file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>BASIS_SET</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SET</NAME>
+ <NAME type="alias">ORBITAL_BASIS_SET</NAME>
+ <NAME type="alias">ORB_BASIS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SET DZVP</USAGE>
+ <DESCRIPTION>The contracted Gaussian basis set</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GC_SIMPLE</NAME>
+ <DESCRIPTION>Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_TRANSFORMED</NAME>
+ <DESCRIPTION>Transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GC_LOG</NAME>
+ <DESCRIPTION>Logarithmic transformed Gauss-Chebyshev quadrature</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)</USAGE>
+ <DESCRIPTION>Algorithm to construct the atomic radial grids</DESCRIPTION>
+ <DEFAULT_VALUE>GC_LOG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_POINTS integer</USAGE>
+ <DESCRIPTION>Number of radial grid points</DESCRIPTION>
+ <DEFAULT_VALUE>400</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_EIGENVALUE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_EIGENVALUE real</USAGE>
+ <DESCRIPTION>Cutoff of overlap matrix eigenvalues included into basis</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>BASIS</NAME>
+ <DESCRIPTION>Section used to specify a general basis set for QM calculations.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K Basis Set Standard Format</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>METHOD</NAME>
+ <DESCRIPTION>Section of information on method to use.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>KOHN-SHAM</NAME>
+ <DESCRIPTION>Kohn-Sham electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RKS</NAME>
+ <DESCRIPTION>Restricted Kohn-Sham electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UKS</NAME>
+ <DESCRIPTION>Unrestricted Kohn-Sham electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HARTREE-FOCK</NAME>
+ <DESCRIPTION>Hartree-Fock electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RHF</NAME>
+ <DESCRIPTION>Restricted Hartree-Fock electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>UHF</NAME>
+ <DESCRIPTION>Unrestricted Hartree-Fock electronic structure method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ROHF</NAME>
+ <DESCRIPTION>Restricted open-shell Hartree-Fock electronic structure method</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD_TYPE (KOHN-SHAM|RKS|UKS|HARTREE-FOCK|RHF|UHF|ROHF)</USAGE>
+ <DESCRIPTION>Type of electronic structure method to be used</DESCRIPTION>
+ <DEFAULT_VALUE>KOHN-SHAM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RELATIVISTIC</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION>Use no scalar relativistic method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>ZORA(MP)</NAME>
+ <DESCRIPTION>Use ZORA method with atomic model potential</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SCZORA(MP)</NAME>
+ <DESCRIPTION>Use scaled ZORA method with atomic model potential</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(0)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(1)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 1</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(2)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(3)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 3</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(4)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 4</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DKH(5)</NAME>
+ <DESCRIPTION>Use Douglas-Kroll-Hess Hamiltonian of order 5</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RELATIVISTIC (OFF|ZORA(MP)|scZORA(MP)|DKH(0)|DKH(1)|DKH(2)|DKH(3)|DKH(4)|(DKH(5))</USAGE>
+ <DESCRIPTION>Type of scalar relativistic method to be used</DESCRIPTION>
+ <DEFAULT_VALUE>OFF</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>XC</NAME>
+ <DESCRIPTION>parameters needed calculate the xc potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>density_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRADIENT_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on the gradient of the density used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DENSITY_SMOOTH_CUTOFF_RANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>gradient_cutoff {real}</USAGE>
+ <DESCRIPTION>Parameter for the smoothing procedure inxc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TAU_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>tau_cutoff 1.e-11</USAGE>
+ <DESCRIPTION>The cutoff on tau used by the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_ROUTINE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NEW</NAME>
+ <DESCRIPTION>Use new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLD</NAME>
+ <DESCRIPTION>Use old code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TEST_LSD</NAME>
+ <DESCRIPTION>Use test local-spin-density approximation code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Use debug new code for exchange-correlation functional calculation</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_ROUTINE (NEW|OLD|TEST_LSD|DEBUG)</USAGE>
+ <DESCRIPTION>Select the code for xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NEW</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_GRID</NAME>
+ <DESCRIPTION>The xc parameters used when calculating the xc on the grid</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_SMOOTH_RHO</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_smooth_rho nn10</USAGE>
+ <DESCRIPTION>The density smoothing used for the xc calculation</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XC_DERIV</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN50_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN10_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE2_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN6_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SPLINE3_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NN4_SMOOTH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>COLLOCATE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>xc_deriv NN10_SMOOTH</USAGE>
+ <DESCRIPTION>The method used to compute the derivatives</DESCRIPTION>
+ <DEFAULT_VALUE>PW</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">USE_FINER_GRID</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>use_finer_grid</USAGE>
+ <DESCRIPTION>Uses a finer grid only to calculate the xc</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION>The xc functional to use</DESCRIPTION>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>B3LYP</NAME>
+ <DESCRIPTION>B3LYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE0</NAME>
+ <DESCRIPTION>PBE0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BLYP</NAME>
+ <DESCRIPTION>BLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BP</NAME>
+ <DESCRIPTION>BP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LDA</NAME>
+ <DESCRIPTION>Alias for PADE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>TPSS</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HCTH120</NAME>
+ <DESCRIPTION>HCTH120</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OLYP</NAME>
+ <DESCRIPTION>OLYP</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>BEEFVDW</NAME>
+ <DESCRIPTION>BEEFVDW</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NO_SHORTCUT</NAME>
+ <DESCRIPTION>NO_SHORTCUT</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>NONE</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>&xc_functional BLYP</USAGE>
+ <DESCRIPTION>Shortcut for the most common functional combinations.</DESCRIPTION>
+ <DEFAULT_VALUE>NO_SHORTCUT</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>NO_SHORTCUT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88</NAME>
+ <DESCRIPTION>Uses the Becke 88 exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the LYP correlation functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR_ADIABATIC</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional in an adiabatic fashion</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines the parameter of the adiabatic curve</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE88_LR</NAME>
+ <DESCRIPTION>Uses the Becke 88 longrange exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1988</NAME>
+ <NUMBER>67</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Potential parameter in erf(omega*r)/r</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LYP</NAME>
+ <DESCRIPTION>Uses the LYP functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>LEE1988</NAME>
+ <NUMBER>71</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Uses the PADE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Goedecker1996</NAME>
+ <NUMBER>40</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HCTH</NAME>
+ <DESCRIPTION>Uses the HCTH class of functionals</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_SET</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>120</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>147</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>407</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_SET 407</USAGE>
+ <DESCRIPTION>Which version of the parameters should be used</DESCRIPTION>
+ <DEFAULT_VALUE>120</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>OPTX</NAME>
+ <DESCRIPTION>Uses the OPTX functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LIBXC</NAME>
+ <DESCRIPTION>Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_X_PBE XC_GGA_C_PBE</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>KE_LIBXC</NAME>
+ <DESCRIPTION>To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Marques2012</NAME>
+ <NUMBER>104</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL XC_GGA_K_LLP</USAGE>
+ <DESCRIPTION>names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise list of available functionals depends on the version of libxc interfaced (currently 2.0.1).</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE 1.0 1.0</USAGE>
+ <DESCRIPTION>scaling factors of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>parameters of the functionals</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+20</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>CS1</NAME>
+ <DESCRIPTION>Uses the CS1 functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XGGA</NAME>
+ <DESCRIPTION>Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>BECKE88X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91X</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REV_PBEX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTX</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>EV93</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL PW86X</USAGE>
+ <DESCRIPTION>Which one of the XGGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>BECKE88X</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>KE_GGA</NAME>
+ <DESCRIPTION>Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>OL1</NAME>
+ <DESCRIPTION>Uses first Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OL2</NAME>
+ <DESCRIPTION>Uses second Ou-Yang and Levy functional, currently not producing correct results</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LLP</NAME>
+ <DESCRIPTION>Uses Lee, Lee, and Parr functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW86</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1986 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PW91</NAME>
+ <DESCRIPTION>Uses Perdew and Wang’s 1991 functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LC</NAME>
+ <DESCRIPTION>Uses Lembarki and Chermette functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>T92</NAME>
+ <DESCRIPTION>Uses Thakkar functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the 1996 functional of Perdew, Burke and Ernzerhof</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)</USAGE>
+ <DESCRIPTION>Which one of the KE_GGA functionals should be used</DESCRIPTION>
+ <DEFAULT_VALUE>LLP</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>P86C</NAME>
+ <DESCRIPTION>Uses the P86C functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PW92</NAME>
+ <DESCRIPTION>Uses the PerdewWang correlation functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Scaling of the energy functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PZ81</NAME>
+ <DESCRIPTION>Uses the PZ functional.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>PERDEW1981</NAME>
+ <NUMBER>53</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>ORTIZ1994</NAME>
+ <NUMBER>66</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIGINAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VMC</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETRIZATION DMC</USAGE>
+ <DESCRIPTION>Which one of parametrizations should be used</DESCRIPTION>
+ <DEFAULT_VALUE>ORIGINAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TFW</NAME>
+ <DESCRIPTION>Uses the TFW functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TF</NAME>
+ <DESCRIPTION>Uses the TF functional</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>VWN</NAME>
+ <DESCRIPTION>Uses the VWN functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>VOSKO1980</NAME>
+ <NUMBER>76</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>VWN5</NAME>
+ <DESCRIPTION>This is the recommended (correct) version of the VWN functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VWN3</NAME>
+ <DESCRIPTION>This version is the default in Gaussian, but not recommended.Notice that it is also employed in Gaussian's default version of B3LYP</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE VWN5</USAGE>
+ <DESCRIPTION>Which version of the VWN functional should be used</DESCRIPTION>
+ <DEFAULT_VALUE>VWN5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>XALPHA</NAME>
+ <DESCRIPTION>Uses the XALPHA (SLATER) functional.</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XA 0.7</USAGE>
+ <DESCRIPTION>Value of the xa parameter (this does not change the exponent, just the mixing)</DESCRIPTION>
+ <DEFAULT_VALUE>6.66666667E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>TPSS</NAME>
+ <DESCRIPTION>Uses the TPSS functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Tao2003</NAME>
+ <NUMBER>85</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE</NAME>
+ <DESCRIPTION>Uses the PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Perdew1996</NAME>
+ <NUMBER>68</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Zhang1998</NAME>
+ <NUMBER>69</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Perdew2008</NAME>
+ <NUMBER>70</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION>original PBE</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>REVPBE</NAME>
+ <DESCRIPTION>revised PBE (revPBE)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PBESOL</NAME>
+ <DESCRIPTION>PBE for solids and surfaces (PBEsol)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the different parametrizations of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>XWPBE</NAME>
+ <DESCRIPTION>Uses the short range PBE functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Heyd2004</NAME>
+ <NUMBER>72</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the original hole PBE-functional</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>screening parameter</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE97</NAME>
+ <DESCRIPTION>Uses the Becke 97 exchange correlation functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Becke1997</NAME>
+ <NUMBER>94</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional, if -1 the default for the given parametrization is used</DESCRIPTION>
+ <DEFAULT_VALUE>-1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_C</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the correlation part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETRIZATION</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ORIG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>B97_GRIMME</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>WB97X-V</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>switches between the B97 and Grimme parametrization</DESCRIPTION>
+ <DEFAULT_VALUE>ORIG</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BECKE_ROUSSEL</NAME>
+ <DESCRIPTION>Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential</DESCRIPTION>
+ <REFERENCE>
+ <NAME>BECKE1989</NAME>
+ <NUMBER>93</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Proynov2008</NAME>
+ <NUMBER>92</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 2.0</USAGE>
+ <DESCRIPTION>Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GAMMA 0.8</USAGE>
+ <DESCRIPTION>Parameter in the exchange hole. Usually this is put to 1.0 or 0.8</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>LDA_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>LDA exchange hole model in truncated coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>PBE_HOLE_T_C_LR</NAME>
+ <DESCRIPTION>PBE exchange hole model in trucanted coulomb potential</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E-01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>GV09</NAME>
+ <DESCRIPTION>Combination of three different exchange hole models</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Defines cutoff for lower integration boundary</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GAMMA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Parameter for Becke Roussel hole</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>BEEF</NAME>
+ <DESCRIPTION>Uses the BEEFvdW exchange functional</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Wellendorff2012</NAME>
+ <NUMBER>1</NUMBER>
+ </REFERENCE>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>activates the functional</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_X</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>scales the exchange part of the functional</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>WF_CORRELATION</NAME>
+ <DESCRIPTION>Sets up the Wavefunction-based Correlation parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METHOD</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Skip MP2 calculation</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Use the direct mp2 canonical approach</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_MP2_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_RPA_GPW</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-RPA</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RI_SOS_LAPLACE</NAME>
+ <DESCRIPTION>Use the GPW approach to RI-SOS-Laplace-MP2</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OPTIMIZE_RI_BASIS</NAME>
+ <DESCRIPTION>Optimize RIMP2 basis set</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METHOD MP2_GPW</USAGE>
+ <DESCRIPTION>Which method should be used to compute the MP2 energy</DESCRIPTION>
+ <DEFAULT_VALUE>DIRECT_CANONICAL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>DelBen2012</NAME>
+ <NUMBER>117</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MEMORY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MEMORY 1500</USAGE>
+ <DESCRIPTION>Maximum allowed total memory usage during MP2 methods [Mb].</DESCRIPTION>
+ <DEFAULT_VALUE>1.02400000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_S</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_S 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the singlet energy component (opposite spin, OS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_T</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_T 1.0</USAGE>
+ <DESCRIPTION>Scaling factor of the triplet energy component (same spin, SS).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GROUP_SIZE</NAME>
+ <NAME type="alias">NUMBER_PROC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GROUP_SIZE 32</USAGE>
+ <DESCRIPTION>Group size used in the computation of the integrals. Default is to use all processors (GROUP_SIZE=-1).A smaller group size (for example the node size), might a better choice if the actual MP2 time is large compared to integral computation time. This is usually the case if the total number of processors is not too large.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROW_BLOCK</NAME>
+ <NAME type="alias">ROW_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROW_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the row block used in the SCALAPACK block cyclic data distribution.Default is (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COL_BLOCK</NAME>
+ <NAME type="alias">COL_BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COL_BLOCK 512</USAGE>
+ <DESCRIPTION>Size of the column block used in the SCALAPACK block cyclic data distribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALC_COND_NUM</NAME>
+ <NAME type="alias">CALC_CONDITION_NUMBER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALC_COND_NUM</USAGE>
+ <DESCRIPTION>Calculate the condition number of the (P|Q) matrix for the RI methods.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>MP2_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about MP2 method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>LOW</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>DIRECT_CANONICAL</NAME>
+ <DESCRIPTION>Parameters influencing the direct canonical method</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BIG_SEND</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BIG_SEND</USAGE>
+ <DESCRIPTION>Send big messages between processes (useful for >48 processors).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>WFC_GPW</NAME>
+ <DESCRIPTION>Parameters for the GPW approach in Wavefunction-based Correlation methods</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_GRID</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_GRID 1.0E-9</USAGE>
+ <DESCRIPTION>Determines a threshold for the GPW based integration</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-08</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_FILTER</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_FILTER 1.0E-10</USAGE>
+ <DESCRIPTION>Determines a threshold for the DBCSR based multiply (usually 10 times smaller than EPS_GRID).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-09</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the finest grid level in the MP2 gpw integration.</DESCRIPTION>
+ <DEFAULT_VALUE>3.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REL_CUTOFF</NAME>
+ <NAME type="alias">RELATIVE_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REL_CUTOFF 50</USAGE>
+ <DESCRIPTION>Determines the grid at which a Gaussian is mapped.</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PRINT_LEVEL</NAME>
+ <NAME type="alias">IOLEVEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION>Almost no output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION>Little output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION>Quite some output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION>Lots of output</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION>Everything is written out, useful for debugging purposes only</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PRINT_LEVEL HIGH</USAGE>
+ <DESCRIPTION>How much output is written by the individual groups.</DESCRIPTION>
+ <DEFAULT_VALUE>SILENT</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_MP2</NAME>
+ <DESCRIPTION>Parameters influencing the RI MP2 method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <NAME type="alias">MESSAGE_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 2</USAGE>
+ <DESCRIPTION>Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE reduces communication but requires more memory. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CANONICAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CANONICAL 1.0E-8</USAGE>
+ <DESCRIPTION>Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix has to be calculated with a canonical reformulation based on the occupied eigenvalues differences.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-07</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FREE_HFX_BUFFER</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FREE_HFX_BUFFER</USAGE>
+ <DESCRIPTION>Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPT_RI_BASIS</NAME>
+ <DESCRIPTION>Parameters influencing the optimization of the RI MP2 basis. Only exponents of non-contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be specified.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_I_REL</NAME>
+ <NAME type="alias">DI_REL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_I_REL 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the relative deviation of the amplitudes calculated with and without RI approximation, (more details in Chem.Phys.Lett.294(1998)143).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DELTA_RI</NAME>
+ <NAME type="alias">DRI</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DELTA_RI 1.0E-6_dp</USAGE>
+ <DESCRIPTION>Target accuracy in the absolute difference between the RI-MP2 and the exact MP2 energy, DRI=ABS(E_MP2-E_RI-MP2).</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DERIV</NAME>
+ <NAME type="alias">EPS_NUM_DERIV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DERIV 1.0E-3_dp</USAGE>
+ <DESCRIPTION>The derivatives of the MP2 energy with respect to the exponents of the basis are calculated numerically. The change in the exponent a_i employed for the numerical evaluation is defined as h_i=EPS_DERIV*a_i.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Specifies the maximum number of steps in the RI basis optimization.</DESCRIPTION>
+ <DEFAULT_VALUE>50</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUM_FUNC</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUM_FUNC {number of s func.} {number of p func.} ...</USAGE>
+ <DESCRIPTION>Specifies the number of function, for each angular momentum (s, p, d ...), employed in the automatically generated initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section is not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BASIS_SIZE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>VERY_LARGE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BASIS_SIZE (MEDIUM|LARGE|VERY_LARGE)</USAGE>
+ <DESCRIPTION>Specifies the size of the auxiliary basis set automatically generated as initial guess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and NUM_FUNC are not specified.</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_RPA</NAME>
+ <DESCRIPTION>Parameters influencing the RI RPA method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">RPA_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 60</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-RPA method.</DESCRIPTION>
+ <DEFAULT_VALUE>40</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_FREQ_INTEG_GROUP</NAME>
+ <NAME type="alias">RPA_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_FREQ_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for frequency integration, that is the number of processes involved in the computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MM_STYLE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>GEMM</NAME>
+ <DESCRIPTION>Use pdgemm: more flops, maybe faster.</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYRK</NAME>
+ <DESCRIPTION>Use pdysrk: fewer flops, maybe slower.</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MM_STYLE GEMM</USAGE>
+ <DESCRIPTION>Matrix multiplication style for the Q matrix.</DESCRIPTION>
+ <DEFAULT_VALUE>GEMM</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MINIMAX_QUADRATURE</NAME>
+ <NAME type="alias">MINIMAX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MINIMAX_QUADRATURE</USAGE>
+ <DESCRIPTION>Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>HF</NAME>
+ <DESCRIPTION>Sets up the Hartree-Fock parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FRACTION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FRACTION 1.0</USAGE>
+ <DESCRIPTION>The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_LSD_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_LSD_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX FALSE</USAGE>
+ <DESCRIPTION>Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PW_HFX_BLOCKSIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PW_HFX_BLOCKSIZE 20</USAGE>
+ <DESCRIPTION>Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>HF_INFO</NAME>
+ <DESCRIPTION>Controls the printing basic info about hf method</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PERIODIC</NAME>
+ <DESCRIPTION>Sets up periodic boundary condition parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NUMBER_OF_SHELLS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NUMBER_OF_SHELLS 2</USAGE>
+ <DESCRIPTION>Number of shells taken into account for periodicity. By default, cp2k tries to automatically evaluate this number. This algorithm might be to conservative, resulting in some overhead. You can try to adjust this number in order to make a calculation cheaper.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>SCREENING</NAME>
+ <DESCRIPTION>Sets up screening parameters if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ 1.0E-6</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCHWARZ_FORCES</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCHWARZ_FORCES 1.0E-5</USAGE>
+ <DESCRIPTION>Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_P_FORCES</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_P_FORCES TRUE</USAGE>
+ <DESCRIPTION>Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.</DESCRIPTION>
+ <DEFAULT_VALUE>T</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCREEN_ON_INITIAL_P</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCREEN_ON_INITIAL_P TRUE</USAGE>
+ <DESCRIPTION>Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">P_SCREEN_CORRECTION_FACTOR</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>P_SCREEN_CORRECTION_FACTOR 0.0_dp</USAGE>
+ <DESCRIPTION>Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Sets up interaction potential if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Guidon2009</NAME>
+ <NUMBER>101</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SHORTRANGE</NAME>
+ <DESCRIPTION>Shortrange potential: erfc(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LONGRANGE</NAME>
+ <DESCRIPTION>Longrange potential: erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL</NAME>
+ <DESCRIPTION>Mix coulomb and longrange potential: 1/r + erf(omega*r)/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GAUSSIAN</NAME>
+ <DESCRIPTION>Damped Gaussian potential: exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_LG</NAME>
+ <DESCRIPTION>Mix Gaussian and longrange potential: erf(omega*r)/r + exp(-omega^2*r^2)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>IDENTITY</NAME>
+ <DESCRIPTION>Overlap</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TRUNCATED</NAME>
+ <DESCRIPTION>Truncated coulomb potential: if (r &#60; R_c) 1/r else 0</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MIX_CL_TRUNC</NAME>
+ <DESCRIPTION>Truncated Mix coulomb and longrange potential, assumes/requires that the erf has fully decayed at R_c</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE SHORTRANGE</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, longrange or shortrange).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.5</USAGE>
+ <DESCRIPTION>Parameter for short/longrange interaction</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_COULOMB</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_COULOMB 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_LONGRANGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_LONGRANGE 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a longrange potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALE_GAUSSIAN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALE_GAUSSIAN 1.0</USAGE>
+ <DESCRIPTION>Scales Hartree-Fock contribution arising from a gaussian potential. Only valid when doing a mixed potential calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="yes" repeats="no">
+ <NAME type="default">CUTOFF_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines cutoff radius for the truncated 1/r potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">T_C_G_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>T_C_G_DATA /data/t_c_g.dat</USAGE>
+ <DESCRIPTION>Location of the file t_c_g.dat that contains the data for the evaluation of the truncated gamma function</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_c_g.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>LOAD_BALANCE</NAME>
+ <DESCRIPTION>Parameters influencing the load balancing of the HF</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">NBINS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>NBINS 32</USAGE>
+ <DESCRIPTION>Number of bins per process used to group atom quartets.</DESCRIPTION>
+ <DEFAULT_VALUE>64</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BLOCK_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BLOCK_SIZE 4</USAGE>
+ <DESCRIPTION>Determines the blocking used for the atomic quartet loops. A proper choice can speedup the calculation. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RANDOMIZE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RANDOMIZE TRUE</USAGE>
+ <DESCRIPTION>This flag controls the randomization of the bin assignment to processes. For highly ordered input structures with a bad load balance, setting this flag to TRUE might improve.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Controls the printing of info about load balance</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOAD_BALANCE_INFO</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>Activates the printing of load balance information</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>MEMORY</NAME>
+ <DESCRIPTION>Sets up memory parameters for the storage of the ERI's if requested</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Guidon2008</NAME>
+ <NUMBER>83</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_STORAGE_SCALING</NAME>
+ <NAME type="alias">EPS_STORAGE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_STORAGE 1.0E-2</USAGE>
+ <DESCRIPTION>Scaling factor to scale eps_schwarz. Storage threshold for compression will be EPS_SCHWARZ*EPS_STORAGE_SCALING.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_MEMORY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_MEMORY 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of memory [MB] to be consumed by the full HFX module. All temporary buffers and helper arrays are subtracted from this number. What remains will be used for storage of integrals. NOTE: This number is assumed to represent the memory available to one MPI process. When running a threaded version, cp2k automatically takes care of distributing the memory among all the threads within a process.</DESCRIPTION>
+ <DEFAULT_VALUE>512</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STORAGE_LOCATION</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STORAGE_LOCATION /data/scratch</USAGE>
+ <DESCRIPTION>Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a directory.</DESCRIPTION>
+ <DEFAULT_VALUE>.</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_DISK_SPACE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_DISK_SPACE 256</USAGE>
+ <DESCRIPTION>Defines the maximum amount of disk space [MB] used to store precomputed compressed four-center integrals. If 0, nothing is stored to disk</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TREAT_FORCES_IN_CORE</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TREAT_FORCES_IN_CORE TRUE</USAGE>
+ <DESCRIPTION>Determines whether the derivative ERI's should be stored to RAM or not. Only meaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY, i.e. the memory is shared wit the energy ERI's.</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>HFX_RI</NAME>
+ <DESCRIPTION>All parameters needed in a HFX RI calculation</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCREENING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCREENING 1.0e-8</USAGE>
+ <DESCRIPTION>Accuracy of geminal integral evaluation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-10</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_OPTIMIZATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_OPTIMIZATION 1.0e-5</USAGE>
+ <DESCRIPTION>Accuracy of iterative RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 100</USAGE>
+ <DESCRIPTION>Maximum number of iteration in RI fit</DESCRIPTION>
+ <DEFAULT_VALUE>20</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT</NAME>
+ <DESCRIPTION>Print results of a HFX RI calculation</DESCRIPTION>
+ <SECTION required="no" repeats="no">
+ <NAME>PROGRAM_RUN_INFO</NAME>
+ <DESCRIPTION>Controls the printing of information on the HFX RI approximation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>GEMINAL_BASIS</NAME>
+ <DESCRIPTION>Controls the printing of the Geminal basis functions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CHARGE</NAME>
+ <DESCRIPTION>Controls the printing of the approximated charge in the RI calculation</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>MEDIUM</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NO</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE>__STD_OUT__</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>RI_LAPLACE</NAME>
+ <DESCRIPTION>Parameters influencing the RI-SOS-MP2-Laplace method</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QUADRATURE_POINTS</NAME>
+ <NAME type="alias">LAPLACE_NUM_QUAD_POINTS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QUADRATURE_POINTS 6</USAGE>
+ <DESCRIPTION>Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SIZE_INTEG_GROUP</NAME>
+ <NAME type="alias">LAPLACE_GROUP_SIZE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SIZE_INTEG_GROUP 16</USAGE>
+ <DESCRIPTION>Group size for the integration in the Laplace method, that is the number of processes involved in the computation of each integration point. SIZE_INTEG_GROUP has to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is automatic.</DESCRIPTION>
+ <DEFAULT_VALUE>-1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>CPHF</NAME>
+ <DESCRIPTION>Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>DelBen2013</NAME>
+ <NUMBER>119</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <NAME type="alias">MAX_NUM_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of iterations allowed for the solution of the Z-vector equations.</DESCRIPTION>
+ <DEFAULT_VALUE>30</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CONV</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CONV 1.0E-6</USAGE>
+ <DESCRIPTION>Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-04</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>INTERACTION_POTENTIAL</NAME>
+ <DESCRIPTION>Parameters the interaction potential in computing the biel integrals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>COULOMB</NAME>
+ <DESCRIPTION>Coulomb potential: 1/r</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>TSHPSC</NAME>
+ <DESCRIPTION>TShPSC:<ul><li>1/x - s/Rc for x ≤ Rc</li><li>(1 - s)/Rc - (x - Rc)/Rc^2 + (x - Rc)^2/Rc^3 - (2*n^2 - 7*n + 9 - 4*s)*(x - Rc)^3/(Rc^4*(n^2 - 2*n + 1)*(n - 1)) + (6-3*s - 4*n + n^2)*(x - Rc)^4/(Rc^5*(n^4 - 4*n^3 + 6*n^2 - 4*n + 1)) for Rc &#60; x ≤ n*Rc (4th order polynomial)</li><li>0 for x > n*Rc</li></ul></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE TSHPSC</USAGE>
+ <DESCRIPTION>Which interaction potential should be used (Coulomb, TShPSC operator).</DESCRIPTION>
+ <DEFAULT_VALUE>COULOMB</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TRUNCATION_RADIUS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TRUNCATION_RADIUS 10.0</USAGE>
+ <DESCRIPTION>Determines truncation radius for the truncated TShPSC potential. Only valid when doing truncated calculation</DESCRIPTION>
+ <DEFAULT_VALUE>5.29177209E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TSHPSC_DATA</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TShPSC_DATA /data/t_sh_p_s_c.dat</USAGE>
+ <DESCRIPTION>Location of the file TShPSC.dat that contains the data for the evaluation of the TShPSC G0</DESCRIPTION>
+ <DEFAULT_VALUE>../../t_sh_p_s_c.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="no">
+ <NAME>ADIABATIC_RESCALING</NAME>
+ <DESCRIPTION>Parameters for self interation corrected hybrid functionals</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>MCY3</NAME>
+ <DESCRIPTION>Use MCY3 hybrid functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_TYPE MCY3</USAGE>
+ <DESCRIPTION>Which Hybrid functional should be used. (Has to be consistent with the definitions in XC and HF).</DESCRIPTION>
+ <DEFAULT_VALUE>MCY3</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA 0.71</USAGE>
+ <DESCRIPTION>The point to be used along the adiabatic curve (0 &#60; λ &#60; 1)</DESCRIPTION>
+ <DEFAULT_VALUE>7.10000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">OMEGA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>OMEGA 0.2</USAGE>
+ <DESCRIPTION>Long-range parameter</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FUNCTIONAL_MODEL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>PADE</NAME>
+ <DESCRIPTION>Use pade model: W(lambda)=a+(b*lambda)/(1+c*lambda)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FUNCTIONAL_MODEL PADE</USAGE>
+ <DESCRIPTION>Which model for the coupling constant integration should be used.</DESCRIPTION>
+ <DEFAULT_VALUE>PADE</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>XC_POTENTIAL</NAME>
+ <DESCRIPTION>The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no consistent xc energy available. To still get an energy expression, see ENERGY below</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ENERGY</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>XC_FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>FUNCTIONAL</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SUM_EIGENVALUES</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SOE</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ENERGY [NONE,XC_FUNCTIONAL,SUM_EIGENVALUES</USAGE>
+ <DESCRIPTION>How to determine the total energy.</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>SAOP</NAME>
+ <DESCRIPTION>Uses the SAOP potential</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ALPHA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 1.19</USAGE>
+ <DESCRIPTION>Value of the alpha parameter (default = 1.19).</DESCRIPTION>
+ <DEFAULT_VALUE>1.19000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BETA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BETA 0.01</USAGE>
+ <DESCRIPTION>Value of the beta parameter (default = 0.01).</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">K_RHO</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ALPHA 0.42</USAGE>
+ <DESCRIPTION>Value of the K_rho parameter (default = 0.42).</DESCRIPTION>
+ <DEFAULT_VALUE>4.20000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>VDW_POTENTIAL</NAME>
+ <DESCRIPTION>This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.</DESCRIPTION>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_TYPE</NAME>
+ <NAME type="alias">DISPERSION_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>No dispersion/van der Waals functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Pair potential van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_TYPE (NONE|PAIR_POTENTIAL|NON_LOCAL)</USAGE>
+ <DESCRIPTION>Type of dispersion/vdW functional or potential to use</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="yes">
+ <NAME>PAIR_POTENTIAL</NAME>
+ <DESCRIPTION>Information on the pair potential to calculate dispersion</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">R_CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>R_CUTOFF 24.0</USAGE>
+ <DESCRIPTION>Range of potential. The cutoff will be 2 times this value</DESCRIPTION>
+ <DEFAULT_VALUE>1.05835442E+01</DEFAULT_VALUE>
+ <DEFAULT_UNIT>angstrom</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DFTD2</NAME>
+ <DESCRIPTION>Grimme D2 method</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3</NAME>
+ <DESCRIPTION>Grimme D3 method (zero damping)</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DFTD3(BJ)</NAME>
+ <DESCRIPTION>Grimme D3 method (Becke-Johnson damping)</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE (DFTD2|DFTD3|DFTD3(BJ))</USAGE>
+ <DESCRIPTION>Type of potential</DESCRIPTION>
+ <DEFAULT_VALUE>DFTD3</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Grimme2006</NAME>
+ <NUMBER>87</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2010</NAME>
+ <NUMBER>88</NUMBER>
+ </REFERENCE>
+ <REFERENCE>
+ <NAME>Grimme2011</NAME>
+ <NUMBER>89</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETER_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETER_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the parameter file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>DISPERSION_PARAMETERS</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_FUNCTIONAL</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_FUNCTIONAL <functional></USAGE>
+ <DESCRIPTION>Use parameters for this specific density functional. For available D3 and D3(BJ) parameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html, http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SCALING 0.2</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess the xc functional that is in use and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EXP_PRE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EXP_PRE 20.</USAGE>
+ <DESCRIPTION>Prefactor in exponential damping factor (DFT-D2 potential)</DESCRIPTION>
+ <DEFAULT_VALUE>2.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_CN</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_CN 1.e-6_dp</USAGE>
+ <DESCRIPTION>Cutoff value for coordination number function (DFT-D3 method)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>3</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3_SCALING 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">D3BJ_SCALING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>4</N_VAR>
+ </DATA_TYPE>
+ <USAGE>D3BJ_SCALING 1.0 1.0 1.0 1.0</USAGE>
+ <DESCRIPTION>XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ) method, if set to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and sets the associated scaling parameter.</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CALCULATE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CALCULATE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REFERENCE_C9_TERM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REFERENCE_C9_TERM</USAGE>
+ <DESCRIPTION>Calculate C9 terms in DFT-D3 model using reference coordination numbers</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LONG_RANGE_CORRECTION</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LONG_RANGE_CORRECTION</USAGE>
+ <DESCRIPTION>Calculate a long range correction to the DFT-D3 model</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for the DFT-D2 and DFT-D3 models</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">KIND_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KIND_COORDINATION_NUMBERS CN kind</USAGE>
+ <DESCRIPTION>Specifies the coordination number for a kind for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOM_COORDINATION_NUMBERS</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOM_COORDINATION_NUMBERS CN atom1 atom2 ...</USAGE>
+ <DESCRIPTION>Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.</DESCRIPTION>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="yes">
+ <NAME type="default">ATOMPARM</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ATOMPARM <ELEMENT> <C6_parameter> <vdw_radii></USAGE>
+ <DESCRIPTION>Specifies parameters for atom types (in atomic units). If not provided default parameters are used (DFT-D2).</DESCRIPTION>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>PRINT_DFTD</NAME>
+ <DESCRIPTION>Controls the printing of some info about DFTD contributions</DESCRIPTION>
+ <SECTION_PARAMETERS required="no" repeats="no">
+ <NAME type="default">SECTION_PARAMETERS</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>ON</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>OFF</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SILENT</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LOW</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>MEDIUM</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>HIGH</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>DEBUG</NAME>
+ <DESCRIPTION></DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>silent</USAGE>
+ <DESCRIPTION>Level starting at which this proprety is printed</DESCRIPTION>
+ <DEFAULT_VALUE>HIGH</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>SILENT</LONE_KEYWORD_VALUE>
+ </SECTION_PARAMETERS>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__CONTROL_VAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION> hidden parameter that controls storage, printing,... of the print_key</DESCRIPTION>
+ <DEFAULT_VALUE>8</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ADD_LAST</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NO</NAME>
+ <DESCRIPTION>Do not mark last iteration specifically</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>NUMERIC</NAME>
+ <DESCRIPTION>Mark last iteration with its iteration number</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>SYMBOLIC</NAME>
+ <DESCRIPTION>Mark last iteration with lowercase letter l</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ADD_LAST (NO|NUMERIC|SYMBOLIC)</USAGE>
+ <DESCRIPTION>If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.</DESCRIPTION>
+ <DEFAULT_VALUE>NUMERIC</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">COMMON_ITERATION_LEVELS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>COMMON_ITERATION_LEVELS <INTEGER></USAGE>
+ <DESCRIPTION>How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)</DESCRIPTION>
+ <DEFAULT_VALUE>0</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILENAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILENAME ./filename</USAGE>
+ <DESCRIPTION> controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LOG_PRINT_KEY</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LOG_PRINT_KEY <LOGICAL></USAGE>
+ <DESCRIPTION>This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>EACH</NAME>
+ <DESCRIPTION>This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">__ROOT__</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>__ROOT__ <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for __ROOT__ (fictitious iteration level)</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">JUST_ENERGY</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>JUST_ENERGY <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for an ENERGY/ENERGY_FORCE calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POWELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POWELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for POWELL based optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">QS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>QS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">XAS_SCF</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>XAS_SCF <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MD</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MD <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the MD steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">METADYNAMICS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>METADYNAMICS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the METADYNAMICS steps (number of hills added).</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GEO_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GEO_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Geometry optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ROT_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ROT_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Rotational optimization steps in the Dimer Calculation.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Cell optimization steps.</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BAND</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BAND <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Band Calculation Steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EP_LIN_SOLVER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EP_LIN_SOLVER <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Energy Perturbation (EP) linear solver</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SPLINE_FIND_COEFFS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SPLINE_FIND_COEFFS <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the solution of the coefficients of the splines</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">REPLICA_EVAL</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>REPLICA_EVAL <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the evaluation of the Replica Environment</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">BSSE</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>BSSE <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Basis Set Superposition Error (BSSE) Calculation</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">SHELL_OPT</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>SHELL_OPT <INTEGER></USAGE>
+ <DESCRIPTION>Iteration level for the Shell-Core distances optimization steps</DESCRIPTION>
+ <DEFAULT_VALUE>1</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="yes" repeats="yes">
+ <NAME>NON_LOCAL</NAME>
+ <DESCRIPTION>Information on the non local dispersion functional</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>DRSLL</NAME>
+ <DESCRIPTION>Dion-Rydberg-Schroeder-Langreth-Lundqvist nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>LMKLL</NAME>
+ <DESCRIPTION>Lee-Murray-Kong-Lundqvist-Langreth nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>RVV10</NAME>
+ <DESCRIPTION>Revised Vydrov-van Voorhis nonlocal van der Waals density functional</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TYPE DRSLL</USAGE>
+ <DESCRIPTION>Type of functional (the corresponding kernel data file should be selected).Allows for common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>DRSLL</DEFAULT_VALUE>
+ <REFERENCE>
+ <NAME>Tran2013</NAME>
+ <NUMBER>122</NUMBER>
+ </REFERENCE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">VERBOSE_OUTPUT</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>VERBOSE_OUTPUT</USAGE>
+ <DESCRIPTION>Extensive output for non local functionals</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ <LONE_KEYWORD_VALUE>T</LONE_KEYWORD_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">KERNEL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>KERNEL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL and LMKLL andrVV10_kernel_table.dat is for rVV10.</DESCRIPTION>
+ <DEFAULT_VALUE>vdW_kernel_table.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CUTOFF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CUTOFF 300</USAGE>
+ <DESCRIPTION>The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional [Ry].</DESCRIPTION>
+ <DEFAULT_VALUE>-2.00000000E+00</DEFAULT_VALUE>
+ <DEFAULT_UNIT>Ry</DEFAULT_UNIT>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PARAMETERS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>2</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PARAMETERS 6.3 0.0093</USAGE>
+ <DESCRIPTION>Parameters b and C of the rVV10 functional</DESCRIPTION>
+ <DEFAULT_VALUE>6.30000000E+00 9.30000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>ZMP</NAME>
+ <DESCRIPTION>Section used to specify ZMP Potentials.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILE_DENSITY</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILE_DENSITY <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename containing the target density</DESCRIPTION>
+ <DEFAULT_VALUE>RHO_O.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_TOL <REAL></USAGE>
+ <DESCRIPTION>Tolerance in the equivalence of read-grid in ZMP method</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">LAMBDA</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>LAMBDA <REAL></USAGE>
+ <DESCRIPTION>Parameter used for the constraint in ZMP method</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DM</NAME>
+ <DATA_TYPE kind="logical">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DM <LOGICAL></USAGE>
+ <DESCRIPTION>read external density from density matrix</DESCRIPTION>
+ <DEFAULT_VALUE>F</DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="no" repeats="no">
+ <NAME>RESTART</NAME>
+ <DESCRIPTION>Section used to specify the restart option in the ZMPprocedure, and the file that must be read.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILE_RESTART</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILE_RESTART <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename containing the restart file density</DESCRIPTION>
+ <DEFAULT_VALUE>RESTART.wfn</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>EXTERNAL_VXC</NAME>
+ <DESCRIPTION>Section used to specify exernal VXC Potentials.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">FILE_VXC</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>FILE_VXC <FILENAME></USAGE>
+ <DESCRIPTION>Specifies the filename containing the external vxc</DESCRIPTION>
+ <DEFAULT_VALUE>VXC.dat</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">GRID_TOL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>GRID_TOL <REAL></USAGE>
+ <DESCRIPTION>Tolerance in the equivalence of read-grid in ZMP method</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-12</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>OPTIMIZATION</NAME>
+ <DESCRIPTION>Section of information on optimization thresholds and algorithms.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_ITER</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_ITER 50</USAGE>
+ <DESCRIPTION>Maximum number of iterations for optimization</DESCRIPTION>
+ <DEFAULT_VALUE>200</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_SCF</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_SCF 1.e-10</USAGE>
+ <DESCRIPTION>Convergence criterion for SCF</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">DAMPING</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>DAMPING 0.4</USAGE>
+ <DESCRIPTION>Damping parameter for extrapolation method</DESCRIPTION>
+ <DEFAULT_VALUE>4.00000000E-01</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">EPS_DIIS</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>EPS_DIIS 0.01</USAGE>
+ <DESCRIPTION>Starting DIIS method at convergence to EPS_DIIS</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+04</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">N_DIIS</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>N_DIIS 6</USAGE>
+ <DESCRIPTION>Maximum number of DIIS vectors</DESCRIPTION>
+ <DEFAULT_VALUE>5</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POTENTIAL</NAME>
+ <DESCRIPTION>Section of information on potential.</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">CONFINEMENT</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>CONFINEMENT prefactor range exponent</USAGE>
+ <DESCRIPTION>Definition of confinement potential</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00 4.00000000E+00 2.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">PSEUDO_TYPE</NAME>
+ <DATA_TYPE kind="keyword">
+ <ENUMERATION strict="yes">
+ <ITEM>
+ <NAME>NONE</NAME>
+ <DESCRIPTION>Do not use pseudopotentials</DESCRIPTION>
+ </ITEM>
+ <ITEM>
+ <NAME>GTH</NAME>
+ <DESCRIPTION>Use Goedecker-Teter-Hutter pseudopotentials</DESCRIPTION>
+ </ITEM>
+ </ENUMERATION>
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>PSEUDO_TYPE (NONE|GTH)</USAGE>
+ <DESCRIPTION>Pseudopotential type</DESCRIPTION>
+ <DEFAULT_VALUE>NONE</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_FILE_NAME</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_FILE_NAME <FILENAME></USAGE>
+ <DESCRIPTION>Name of the pseudo potential file, may include a path</DESCRIPTION>
+ <DEFAULT_VALUE>POTENTIAL</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">POTENTIAL_NAME</NAME>
+ <NAME type="alias">POT_NAME</NAME>
+ <DATA_TYPE kind="word">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>POTENTIAL_NAME <PSEUDO-POTENTIAL-NAME></USAGE>
+ <DESCRIPTION>The name of the pseudopotential for the defined kind.</DESCRIPTION>
+ <DEFAULT_VALUE></DEFAULT_VALUE>
+ </KEYWORD>
+ <SECTION required="yes" repeats="no">
+ <NAME>GTH_POTENTIAL</NAME>
+ <DESCRIPTION>Section used to specify Potentials.</DESCRIPTION>
+ <DEFAULT_KEYWORD required="no" repeats="yes">
+ <NAME type="default">DEFAULT_KEYWORD</NAME>
+ <DATA_TYPE kind="string">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE></USAGE>
+ <DESCRIPTION>CP2K Pseudo Potential Standard Format (GTH, ALL or KG)</DESCRIPTION>
+ </DEFAULT_KEYWORD>
+ </SECTION>
+ </SECTION>
+ <SECTION required="no" repeats="no">
+ <NAME>POWELL</NAME>
+ <DESCRIPTION>Section defines basic parameters for Powell optimization</DESCRIPTION>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">ACCURACY</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>ACCURACY 0.00001</USAGE>
+ <DESCRIPTION>Final accuracy requested in optimization (RHOEND)</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-06</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">STEP_SIZE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>STEP_SIZE 0.005</USAGE>
+ <DESCRIPTION>Initial step size for search algorithm (RHOBEG)</DESCRIPTION>
+ <DEFAULT_VALUE>5.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">MAX_FUN</NAME>
+ <DATA_TYPE kind="integer">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>MAX_FUN 1000</USAGE>
+ <DESCRIPTION>Maximum number of function evaluations</DESCRIPTION>
+ <DEFAULT_VALUE>5000</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_VIRTUAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_VIRTUAL 1.0</USAGE>
+ <DESCRIPTION>Weight for virtual states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_SEMICORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_SEMICORE 1.0</USAGE>
+ <DESCRIPTION>Weight for semi core states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_VALENCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_VALENCE 1.0</USAGE>
+ <DESCRIPTION>Weight for valence states in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+02</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_POT_NODE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_POT_NODE 1.0</USAGE>
+ <DESCRIPTION>Weight for node mismatch in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_ELECTRON_CONFIGURATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...</USAGE>
+ <DESCRIPTION>Weight for different electronic states in optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_METHOD</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>-1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_METHOD 1.0 0.1 ...</USAGE>
+ <DESCRIPTION>Weight for different methods in optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_VIRTUAL</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_VIRTUAL 0.0001</USAGE>
+ <DESCRIPTION>Target accuracy for virtual state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_VALENCE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_VALENCE 0.0001</USAGE>
+ <DESCRIPTION>Target accuracy for valence state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-05</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">TARGET_POT_SEMICORE</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>TARGET_POT_SEMICORE 0.01</USAGE>
+ <DESCRIPTION>Target accuracy for semicore state eigenvalues in pseudopotential optimization</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E-03</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">WEIGHT_PSIR0</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>WEIGHT_PSIR0 0.01</USAGE>
+ <DESCRIPTION>Weight for the wavefunctions at r=0 (only occupied states)</DESCRIPTION>
+ <DEFAULT_VALUE>0.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ <KEYWORD required="no" repeats="no">
+ <NAME type="default">RCOV_MULTIPLICATION</NAME>
+ <DATA_TYPE kind="real">
+ <N_VAR>1</N_VAR>
+ </DATA_TYPE>
+ <USAGE>RCOV_MULTIPLICATION 1.10</USAGE>
+ <DESCRIPTION>Multiply Rcov integration limit for charge conservation</DESCRIPTION>
+ <DEFAULT_VALUE>1.00000000E+00</DEFAULT_VALUE>
+ </KEYWORD>
+ </SECTION>
+ </SECTION>
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diff --git a/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/references.html b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/references.html
new file mode 100644
index 0000000..d3c220f
--- /dev/null
+++ b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/references.html
@@ -0,0 +1,778 @@
+<HTML><BODY><HEAD><TITLE>The cp2k literature list</TITLE>
+<H1>CP2K references</H1>
+<TABLE border="1">
+<TR><TD>[Merlot2014]</TD><TD>
+ <A NAME="reference_139">Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.4894267">JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014).</A></A><br>
+ Charge-constrained auxiliary-density-matrix methods for the
+ Hartree-Fock exchange contribution.
+</TD></TR>
+<TR><TD>[Borstnik2014]</TD><TD>
+ <A NAME="reference_138">Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.parco.2014.03.012">PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).</A></A><br>
+ Sparse matrix multiplication: The distributed block-compressed sparse
+ row library.
+</TD></TR>
+<TR><TD>[Rubensson2014]</TD><TD>
+ <A NAME="reference_137">Rubensson, E.; Niklasson, A..<br>
+ <A HREF="http://dx.doi.org/10.1137/130911585">SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014).</A></A><br>
+ Interior Eigenvalues from Density Matrix Expansions in Quantum
+ Mechanical Molecular Dynamics.
+</TD></TR>
+<TR><TD>[Hutter2014]</TD><TD>
+ <A NAME="reference_134">Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1002/wcms.1159">WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).</A></A><br>
+ CP2K: atomistic simulations of condensed matter systems.
+</TD></TR>
+<TR><TD>[QUIP2014]</TD><TD>
+ <A NAME="reference_5">QUIP.<br>
+web site, (2014).</A><br>
+ libAtoms/QUIP libraries from http://www.libatoms.org, please cite
+ web site and references for appropriate potential invoked.
+</TD></TR>
+<TR><TD>[Golze2013]</TD><TD>
+ <A NAME="reference_126">Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct400698y">Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013).</A></A><br>
+ Simulation of Adsorption Processes at Metallic Interfaces:
+ An Image Charge Augmented QM/MM Approach.
+</TD></TR>
+<TR><TD>[Khaliullin2013]</TD><TD>
+ <A NAME="reference_133">Khaliullin, RZ; VandeVondele, J; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct400595k">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013).</A></A><br>
+ Efficient Linear-Scaling Density Functional Theory for Molecular Systems.
+</TD></TR>
+<TR><TD>[DelBen2013]</TD><TD>
+ <A NAME="reference_119">Del Ben, M; Hutter, J; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct4002202">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).</A></A><br>
+ Electron Correlation in the Condensed Phase from a Resolution of
+ Identity Approach Based on the Gaussian and Plane Waves Scheme.
+</TD></TR>
+<TR><TD>[Tran2013]</TD><TD>
+ <A NAME="reference_122">Tran, F; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.4807332">JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013).</A></A><br>
+ Nonlocal van der Waals functionals: The case of rare-gas dimers and
+ solids.
+</TD></TR>
+<TR><TD>[Sabatini2013]</TD><TD>
+ <A NAME="reference_118">Sabatini, R; Gorni, T; de Gironcoli, S.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.87.041108">Phys. Rev. B, 87 (4), 041108(R) (2013).</A></A><br>
+ Nonlocal van der Waals density functional made simple and efficient.
+</TD></TR>
+<TR><TD>[DelBen2012]</TD><TD>
+ <A NAME="reference_117">Del Ben, M; Hutter, J; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct300531w">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).</A></A><br>
+ Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
+ An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
+</TD></TR>
+<TR><TD>[Marques2012]</TD><TD>
+ <A NAME="reference_104">Marques, MAL; Oliveira, MJT; Burnus, T.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.cpc.2012.05.007">COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).</A></A><br>
+ LIBXC: A library of exchange and correlation functionals for density
+ functional theory.
+</TD></TR>
+<TR><TD>[VandeVondele2012]</TD><TD>
+ <A NAME="reference_111">VandeVondele, J; Borstnik, U; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct200897x">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012).</A></A><br>
+ Linear Scaling Self-Consistent Field Calculations with Millions of Atoms
+ in the Condensed Phase.
+</TD></TR>
+<TR><TD>[Devynck2012]</TD><TD>
+ <A NAME="reference_110">Devynck, F; Iannuzzi, M; Krack, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.85.184103">Phys. Rev. B, 85 (18), (2012).</A></A><br>
+ Frenkel pair recombinations in UO2: Importance of explicit description of
+ polarizability in core-shell molecular dynamics simulations.
+</TD></TR>
+<TR><TD>[Andreussi2012]</TD><TD>
+ <A NAME="reference_128">Andreussi, O; Dabo, I; Marzari, N.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.3676407">J. Chem. Phys., 136 (6), 064102 (2012).</A></A><br>
+ Revised self-consistent continuum solvation in electronic-structure calculations.
+</TD></TR>
+<TR><TD>[Wellendorff2012]</TD><TD>
+ <A NAME="reference_1">Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.85.235149">PHYSICAL REVIEW B, 85 (23), 235149 (2012).</A></A><br>
+ Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation.
+</TD></TR>
+<TR><TD>[Bernstein2012]</TD><TD>
+ <A NAME="reference_106">Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor.<br>
+ <A HREF="http://dx.doi.org/10.1039/c1cp22600b">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).</A></A><br>
+ QM/MM simulation of liquid water with an adaptive quantum region.
+</TD></TR>
+<TR><TD>[Jones2011]</TD><TD>
+ <A NAME="reference_105">Jones, Andrew; Leimkuhler, Ben.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.3626941">JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).</A></A><br>
+ Adaptive stochastic methods for sampling driven molecular systems.
+</TD></TR>
+<TR><TD>[Grimme2011]</TD><TD>
+ <A NAME="reference_89">Grimme, S; Ehrlich, S; Goerigk, L.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.21759">JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).</A></A><br>
+ Effect of the damping function in dispersion corrected density functional theory.
+</TD></TR>
+<TR><TD>[Guidon2010]</TD><TD>
+ <A NAME="reference_103">Guidon, M; Hutter, J; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct1002225">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).</A></A><br>
+ Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
+</TD></TR>
+<TR><TD>[Grimme2010]</TD><TD>
+ <A NAME="reference_88">Grimme, S; Antony, J; Ehrlich, S; Krieg, H.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.3382344">JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).</A></A><br>
+ A consistent and accurate ab initio parametrization of density
+ functional dispersion correction (DFT-D) for the 94 elements H-Pu.
+</TD></TR>
+<TR><TD>[Guidon2009]</TD><TD>
+ <A NAME="reference_101">Guidon, M; Hutter, J; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct900494g">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).</A></A><br>
+ Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
+ Gaussian Basis Sets.
+</TD></TR>
+<TR><TD>[Kikuchi2009]</TD><TD>
+ <A NAME="reference_120">Kikuchi, Y; Imamura, Y; Nakai, H.<br>
+ <A HREF="http://dx.doi.org/10.1002/qua.22017">INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009).</A></A><br>
+ One-Body Energy Decomposition Schemes Revisited: Assessment of
+ Mulliken-, Grid-, and Conventional Energy Density Analyses.
+</TD></TR>
+<TR><TD>[RomanPerez2009]</TD><TD>
+ <A NAME="reference_116">Roman-Perez, G; Soler, JM.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.103.096102">Phys. Rev. Lett., 103 (9), 096102 (2009).</A></A><br>
+ Efficient Implementation of a van der Waals Density Functional:
+ Application to Double-Wall Carbon Nanotubes.
+</TD></TR>
+<TR><TD>[Ceriotti2009b]</TD><TD>
+ <A NAME="reference_100">Ceriotti, M; Bussi, G; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.103.030603">PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009).</A></A><br>
+ Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat.
+</TD></TR>
+<TR><TD>[Weber2009]</TD><TD>
+ <A NAME="reference_125">Weber, V; Iannuzzi, M; Giani, S; Hutter, S; Declerck, R; Waroduier, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.3156803">THE JOURNAL OF CHEMICAL PHYSICS, 131 (1), 014106 (2009).</A></A><br>
+ Magnetic Linear Response Properties Calculations with the
+ Gaussian and Augmanted-Plane-Wave Method.
+</TD></TR>
+<TR><TD>[Bernstein2009]</TD><TD>
+ <A NAME="reference_107">Bernstein, N; Kermode, J R; Csanyi, G.<br>
+ <A HREF="http://dx.doi.org/10.1088/0034-4885/72/2/026501">REPORTS ON PROGRESS IN PHYSICS, 72 (2), 026501 (2009).</A></A><br>
+ Hybrid atomistic simulation methods for materials systems.
+</TD></TR>
+<TR><TD>[Ceriotti2009]</TD><TD>
+ <A NAME="reference_99">Ceriotti, M; Bussi, G; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.102.020601">PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009).</A></A><br>
+ Langevin equation with colored noise for constant-temperature molecular dynamics simulations.
+</TD></TR>
+<TR><TD>[Kantorovich2008]</TD><TD>
+ <A NAME="reference_135">Kantorovich, L.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.78.094304">PHYSICAL REVIEW B, 78 (9), 094304 (2008).</A></A><br>
+ Generalized Langevin equation for solids. I.
+ Rigorous derivation and main properties.
+</TD></TR>
+<TR><TD>[Kantorovich2008b]</TD><TD>
+ <A NAME="reference_136">Kantorovich, L; Rompotis, N.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.78.094305">PHYSICAL REVIEW B, 78 (9), 094305 (2008).</A></A><br>
+ Generalized Langevin equation for solids. II.
+ Stochastic boundary conditions for nonequilibrium molecular dynamics simulations.
+</TD></TR>
+<TR><TD>[Laino2008]</TD><TD>
+ <A NAME="reference_11">Laino, T; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2970887">JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).</A></A><br>
+ Notes on "Ewald summation of electrostatic multipole interactions up to
+ quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)].
+</TD></TR>
+<TR><TD>[Guidon2008]</TD><TD>
+ <A NAME="reference_83">Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2931945">JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).</A></A><br>
+ Ab initio molecular dynamics using hybrid density functionals.
+</TD></TR>
+<TR><TD>[Chang2008]</TD><TD>
+ <A NAME="reference_91">Chang, DT; Schenter, GK; Garrett, BC.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2905230">JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008).</A></A><br>
+ Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters.
+</TD></TR>
+<TR><TD>[Perdew2008]</TD><TD>
+ <A NAME="reference_70">Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.100.136406">PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008).</A></A><br>
+ Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
+</TD></TR>
+<TR><TD>[Proynov2008]</TD><TD>
+ <A NAME="reference_92">Proynov, E; Gan, Z; Kong, J.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.cplett.2008.02.039">CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008).</A></A><br>
+ Analytical representation of the Becke-Roussel exchange functional.
+</TD></TR>
+<TR><TD>[Weber2008]</TD><TD>
+ <A NAME="reference_18">Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2841077">JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008).</A></A><br>
+ Direct energy functional minimization under orthogonality constraints.
+</TD></TR>
+<TR><TD>[Barducci2008]</TD><TD>
+ <A NAME="reference_102">Barducci, A; Bussi, G; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.100.020603">PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).</A></A><br>
+ Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method.
+</TD></TR>
+<TR><TD>[Stewart2007]</TD><TD>
+ <A NAME="reference_19">Stewart, JJP.<br>
+ <A HREF="http://dx.doi.org/10.1007/s00894-007-0233-4">JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).</A></A><br>
+ Optimization of parameters for semiempirical methods V: Modification of
+ NDDO approximations and application to 70 elements.
+</TD></TR>
+<TR><TD>[Khaliullin2008]</TD><TD>
+ <A NAME="reference_132">Khaliullin, RZ; Bell, AT; Head-Gordon, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2912041">Journal of Chemical Physics, 128 (18), 184112 (2008).</A></A><br>
+ Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals.
+</TD></TR>
+<TR><TD>[VandeVondele2007]</TD><TD>
+ <A NAME="reference_65">VandeVondele, J; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2770708">JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).</A></A><br>
+ Gaussian basis sets for accurate calculations on molecular systems in
+ gas and condensed phases.
+</TD></TR>
+<TR><TD>[Genovese2007]</TD><TD>
+ <A NAME="reference_61">Genovese, L; Deutsch, T; Goedecker, S.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2754685">JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).</A></A><br>
+ Efficient and accurate three-dimensional Poisson solver for surface
+ problems.
+</TD></TR>
+<TR><TD>[Hu2007]</TD><TD>
+ <A NAME="reference_7">Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT.<br>
+ <A HREF="http://dx.doi.org/10.1021/jp070308d">JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).</A></A><br>
+ Simulating water with the self-consistent-charge density functional
+ tight binding method: From molecular clusters to the liquid state.
+</TD></TR>
+<TR><TD>[Kuhne2007]</TD><TD>
+ <A NAME="reference_97">Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.98.066401">PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).</A></A><br>
+ Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics.
+</TD></TR>
+<TR><TD>[Branduardi2007]</TD><TD>
+ <A NAME="reference_90">Branduardi, D; Gervasio, FL; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2432340">JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007).</A></A><br>
+ From A to B in free energy space.
+</TD></TR>
+<TR><TD>[Bussi2007]</TD><TD>
+ <A NAME="reference_33">Bussi, G; Donadio, D; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2408420">JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007).</A></A><br>
+ Canonical sampling through velocity rescaling.
+</TD></TR>
+<TR><TD>[Iannuzzi2007]</TD><TD>
+ <A NAME="reference_47">Iannuzzi, M; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1039/b615522g">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007).</A></A><br>
+ Inner-shell spectroscopy by the Gaussian and augmented plane wave method.
+</TD></TR>
+<TR><TD>[Khaliullin2007]</TD><TD>
+ <A NAME="reference_131">Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M.<br>
+ <A HREF="http://dx.doi.org/10.1021/jp073685z">Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007).</A></A><br>
+ Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals.
+</TD></TR>
+<TR><TD>[Grimme2006]</TD><TD>
+ <A NAME="reference_87">Grimme, S.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.20495">JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006).</A></A><br>
+ Semiempirical GGA-type density functional constructed with a long-range
+ dispersion correction.
+</TD></TR>
+<TR><TD>[VandenEijnden2006]</TD><TD>
+ <A NAME="reference_6">Vanden-Eijnden, E; Ciccotti, G.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.cplett.2006.07.086">CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006).</A></A><br>
+ Second-order integrators for Langevin equations with holonomic
+ constraints.
+</TD></TR>
+<TR><TD>[Laino2006]</TD><TD>
+ <A NAME="reference_39">Laino, T; Mohamed, F; Laio, A; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct6001169">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).</A></A><br>
+ An efficient linear-scaling electrostatic coupling for treating
+ periodic boundary conditions in QM/MM simulations.
+</TD></TR>
+<TR><TD>[Genovese2006]</TD><TD>
+ <A NAME="reference_60">Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2335442">JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).</A></A><br>
+ Efficient solution of Poisson's equation with free boundary conditions.
+</TD></TR>
+<TR><TD>[Vydrov2006]</TD><TD>
+ <A NAME="reference_75">Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2244560">JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006).</A></A><br>
+ Importance of short-range versus long-range Hartree-Fock exchange for
+ the performance of hybrid density functionals.
+</TD></TR>
+<TR><TD>[Rocha2006]</TD><TD>
+ <A NAME="reference_23">Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.20425">JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006).</A></A><br>
+ RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.
+</TD></TR>
+<TR><TD>[Heyd2006]</TD><TD>
+ <A NAME="reference_74">Heyd, J; Scuseria, GE; Ernzerhof, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.2204597">JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006).</A></A><br>
+ Hybrid functionals based on a screened Coulomb potential (vol 118, pg
+ 8207, 2003).
+</TD></TR>
+<TR><TD>[Iannuzzi2006]</TD><TD>
+ <A NAME="reference_48">Iannuzzi, M; Kirchner, B; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.cplett.2005.08.155">CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006).</A></A><br>
+ Density functional embedding for molecular systems.
+</TD></TR>
+<TR><TD>[VandeVondele2006]</TD><TD>
+ <A NAME="reference_86">VandeVondele, J; Iannuzzi, M; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1007/3-540-35273-2_8">Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1, 703, 287-314 (2006).</A></A><br>
+ Large scale condensed matter calculations using the gaussian and
+ augmented plane waves method.
+</TD></TR>
+<TR><TD>[Laino2005]</TD><TD>
+ <A NAME="reference_38">Laino, T; Mohamed, F; Laio, A; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct050123f">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).</A></A><br>
+ An efficient real space multigrid OM/MM electrostatic coupling.
+</TD></TR>
+<TR><TD>[Krack2005]</TD><TD>
+ <A NAME="reference_42">Krack, M.<br>
+ <A HREF="http://dx.doi.org/10.1007/s00214-005-0655-y">THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).</A></A><br>
+ Pseudopotentials for H to Kr optimized for gradient-corrected
+ exchange-correlation functionals.
+</TD></TR>
+<TR><TD>[Zhechkov2005]</TD><TD>
+ <A NAME="reference_55">Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA.<br>
+ <A HREF="http://dx.doi.org/10.1021/ct050065y">JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005).</A></A><br>
+ An efficient a Posteriori treatment for dispersion interaction in
+ density-functional-based tight binding.
+</TD></TR>
+<TR><TD>[dAvezac2005]</TD><TD>
+ <A NAME="reference_54">d'Avezac, M; Calandra, M; Mauri, F.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.71.205210">PHYSICAL REVIEW B, 71 (20), 205210 (2005).</A></A><br>
+ Density functional theory description of hole-trapping in SiO2: A
+ self-interaction-corrected approach.
+</TD></TR>
+<TR><TD>[VandeVondele2005]</TD><TD>
+ <A NAME="reference_36">VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1016/j.cpc.2004.12.014">COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).</A></A><br>
+ QUICKSTEP: Fast and accurate density functional calculations using a
+ mixed Gaussian and plane waves approach.
+</TD></TR>
+<TR><TD>[Frigo2005]</TD><TD>
+ <A NAME="reference_59">Frigo, M; Johnson, SG.<br>
+ <A HREF="http://dx.doi.org/10.1109/JPROC.2004.840301">PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).</A></A><br>
+ The design and implementation of FFTW3.
+</TD></TR>
+<TR><TD>[Iannuzzi2005]</TD><TD>
+ <A NAME="reference_49">Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.2533/000942905777676164">CHIMIA, 59 (7-8), 499-503 (2005).</A></A><br>
+ Ground and excited state density functional calculations with the
+ Gaussian and augmented-plane-wave method.
+</TD></TR>
+<TR><TD>[VandeVondele2005b]</TD><TD>
+ <A NAME="reference_52">VandeVondele, J; Sprik, M.<br>
+ <A HREF="http://dx.doi.org/10.1039/b501603g">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (7), 1363-1367 (2005).</A></A><br>
+ A molecular dynamics study of the hydroxyl radical in solution applying
+ self-interaction-corrected density functional methods.
+</TD></TR>
+<TR><TD>[Dion2004]</TD><TD>
+ <A NAME="reference_115">Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.92.246401">Phys. Rev. Lett., 92 (24), 246401 (2004).</A></A><br>
+ Van der Waals density functional for general geometries.
+</TD></TR>
+<TR><TD>[Heyd2004]</TD><TD>
+ <A NAME="reference_72">Heyd, J; Scuseria, GE.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1668634">JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).</A></A><br>
+ Assessment and validation of a screened Coulomb hybrid density
+ functional.
+</TD></TR>
+<TR><TD>[Trygubenko2004]</TD><TD>
+ <A NAME="reference_13">Trygubenko, SA; Wales, DJ.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1636455">JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004).</A></A><br>
+ A doubly nudged elastic band method for finding transition states.
+</TD></TR>
+<TR><TD>[Kolafa2004]</TD><TD>
+ <A NAME="reference_96">Kolafa, J.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.10385">JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).</A></A><br>
+ Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
+</TD></TR>
+<TR><TD>[Goedecker2004]</TD><TD>
+ <A NAME="reference_130">Goedecker, S.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1724816">Journal of Chemical Physics, 120 (21), 9911-9917 (2004).</A></A><br>
+ Minima hopping: An efficient search method for the global minimum
+ of the potential energy surface of complex molecular systems.
+</TD></TR>
+<TR><TD>[Aguado2003]</TD><TD>
+ <A NAME="reference_27">Aguado, A; Madden, PA.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1605941">JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).</A></A><br>
+ Ewald summation of electrostatic multipole interactions up to the
+ quadrupolar level.
+</TD></TR>
+<TR><TD>[Tao2003]</TD><TD>
+ <A NAME="reference_85">Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.91.146401">PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003).</A></A><br>
+ Climbing the density functional ladder: Nonempirical meta-generalized
+ gradient approximation designed for molecules and solids.
+</TD></TR>
+<TR><TD>[Hunt2003]</TD><TD>
+ <A NAME="reference_82">Hunt, P; Sprik, M; Vuilleumier, R.<br>
+ <A HREF="http://dx.doi.org/10.1016/S0009-2614(03)00954-0">CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003).</A></A><br>
+ Thermal versus electronic broadening in the density of states of liquid
+ water.
+</TD></TR>
+<TR><TD>[Kunert2003]</TD><TD>
+ <A NAME="reference_98">Kunert, T; Schmidt, R.<br>
+ <A HREF="http://dx.doi.org/10.1140/epjd/e2003-00086-8">EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).</A></A><br>
+ Non-adiabatic quantum molecular dynamics: General formalism and case
+ study H-2(+) in strong laser fields.
+</TD></TR>
+<TR><TD>[Ricci2003]</TD><TD>
+ <A NAME="reference_95">Ricci, A; Ciccotti, G.<br>
+ <A HREF="http://dx.doi.org/10.1080/0026897031000108113">MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003).</A></A><br>
+ Algorithms for Brownian dynamics.
+</TD></TR>
+<TR><TD>[Niklasson2003]</TD><TD>
+ <A NAME="reference_112">Niklasson, AMN; Tymczak, CJ; Challacombe, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1559913">JOURNAL OF CHEMICAL PHYSICS, 118 (19), 8611-8620 (2003).</A></A><br>
+ Trace resetting density matrix purification in O(N)
+ self-consistent-field theory.
+</TD></TR>
+<TR><TD>[Heyd2003]</TD><TD>
+ <A NAME="reference_73">Heyd, J; Scuseria, GE; Ernzerhof, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1564060">JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003).</A></A><br>
+ Hybrid functionals based on a screened Coulomb potential.
+</TD></TR>
+<TR><TD>[Shao2003]</TD><TD>
+ <A NAME="reference_113">Shao, Y; Saravanan, C; Head-Gordon, M; White, CA.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1558476">JOURNAL OF CHEMICAL PHYSICS, 118 (14), 6144-6151 (2003).</A></A><br>
+ Curvy steps for density matrix-based energy minimization: Application to
+ large-scale self-consistent-field calculations.
+</TD></TR>
+<TR><TD>[VandeVondele2003]</TD><TD>
+ <A NAME="reference_37">VandeVondele, J; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1543154">JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).</A></A><br>
+ An efficient orbital transformation method for electronic structure
+ calculations.
+</TD></TR>
+<TR><TD>[Minary2003]</TD><TD>
+ <A NAME="reference_62">Minary, P; Martyna, GJ; Tuckerman, ME.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1534582">JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003).</A></A><br>
+ Algorithms and novel applications based on the isokinetic ensemble. I.
+ Biophysical and path integral molecular dynamics.
+</TD></TR>
+<TR><TD>[Repasky2002]</TD><TD>
+ <A NAME="reference_20">Repasky, MP; Chandrasekhar, J; Jorgensen, WL.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.10162">JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002).</A></A><br>
+ PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods.
+</TD></TR>
+<TR><TD>[Krack2002]</TD><TD>
+ <A NAME="reference_45">Krack, M; Gambirasio, A; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1517040">JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002).</A></A><br>
+ Ab initio x-ray scattering of liquid water.
+</TD></TR>
+<TR><TD>[E2002]</TD><TD>
+ <A NAME="reference_12">E, WN; Ren, WQ; Vanden-Eijnden, E.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.66.052301">PHYSICAL REVIEW B, 66 (5), 052301 (2002).</A></A><br>
+ String method for the study of rare events.
+</TD></TR>
+<TR><TD>[Putrino2002]</TD><TD>
+ <A NAME="reference_123">Putrino, A; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.88.176401">PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002).</A></A><br>
+ Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations.
+</TD></TR>
+<TR><TD>[Fattebert2002]</TD><TD>
+ <A NAME="reference_127">Fattebert, JL; Gygi, F.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.10069">J. Comput. Chem., 23 (6), (2002).</A></A><br>
+ Density functional theory for efficient ab initio molecular dynamics
+ simulations in solution.
+</TD></TR>
+<TR><TD>[VandeVondele2002]</TD><TD>
+ <A NAME="reference_114">VandeVondele, J; Rothlisberger, U.<br>
+ <A HREF="http://dx.doi.org/10.1021/jp013346k">JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002).</A></A><br>
+ Canonical adiabatic free energy sampling (CAFES): A novel method for the
+ exploration of free energy surfaces.
+</TD></TR>
+<TR><TD>[Sebastiani2001]</TD><TD>
+ <A NAME="reference_124">Sebastiani, D; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1021/jp002807j">THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001).</A></A><br>
+ A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems.
+</TD></TR>
+<TR><TD>[Henkelman2000]</TD><TD>
+ <A NAME="reference_14">Henkelman, G; Uberuaga, BP; Jonsson, H.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1329672">JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000).</A></A><br>
+ A climbing image nudged elastic band method for finding saddle points
+ and minimum energy paths.
+</TD></TR>
+<TR><TD>[Henkelman2000b]</TD><TD>
+ <A NAME="reference_15">Henkelman, G; Jonsson, H.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1323224">JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9978-9985 (2000).</A></A><br>
+ Improved tangent estimate in the nudged elastic band method for finding
+ minimum energy paths and saddle points.
+</TD></TR>
+<TR><TD>[Putrino2000]</TD><TD>
+ <A NAME="reference_121">Putrino, A; Sebastiani, D; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.1312830">JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000).</A></A><br>
+ Generalized Variational Density Functional Perturbation Theory.
+</TD></TR>
+<TR><TD>[Yamada2000]</TD><TD>
+ <A NAME="reference_28">Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S.<br>
+ <A HREF="http://dx.doi.org/10.1016/S0925-8388(00)00806-9">JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000).</A></A><br>
+ Evaluation of thermal properties of uranium dioxide by molecular
+ dynamics.
+</TD></TR>
+<TR><TD>[Lippert1999]</TD><TD>
+ <A NAME="reference_44">Lippert, G; Hutter, J; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1007/s002140050523">THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).</A></A><br>
+ The Gaussian and augmented-plane-wave density functional method for ab
+ initio molecular dynamics simulations.
+</TD></TR>
+<TR><TD>[Krack2000]</TD><TD>
+ <A NAME="reference_46">Krack, M; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1039/b001167n">PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).</A></A><br>
+ All-electron ab-initio molecular dynamics.
+</TD></TR>
+<TR><TD>[Henkelman1999]</TD><TD>
+ <A NAME="reference_26">Henkelman, G; Jonsson, H.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.480097">JOURNAL OF CHEMICAL PHYSICS, 111 (15), 7010-7022 (1999).</A></A><br>
+ A dimer method for finding saddle points on high dimensional potential
+ surfaces using only first derivatives.
+</TD></TR>
+<TR><TD>[Martyna1999]</TD><TD>
+ <A NAME="reference_51">Martyna, GJ; Tuckerman, ME.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.477923">JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).</A></A><br>
+ A reciprocal space based method for treating long range interactions in
+ ab initio and force-field-based calculations in clusters.
+</TD></TR>
+<TR><TD>[BENGTSSON1999]</TD><TD>
+ <A NAME="reference_3">BENGTSSON, L.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.59.12301">PHYSICAL REVIEW B, 59 (19), 12301-12304 (1999).</A></A><br>
+ DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE.
+</TD></TR>
+<TR><TD>[Elstner1998]</TD><TD>
+ <A NAME="reference_56">Elstner, M; Porezag, D; Jungnickel, G; Elsner, J; Haugk, M; Frauenheim, T; Suhai, S; Seifert, G.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.58.7260">PHYSICAL REVIEW B, 58 (11), 7260-7268 (1998).</A></A><br>
+ Self-consistent-charge density-functional tight-binding method for
+ simulations of complex materials properties.
+</TD></TR>
+<TR><TD>[Hartwigsen1998]</TD><TD>
+ <A NAME="reference_41">Hartwigsen, C; Goedecker, S; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.58.3641">PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).</A></A><br>
+ Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
+</TD></TR>
+<TR><TD>[Zhang1998]</TD><TD>
+ <A NAME="reference_69">Zhang, YK; Yang, WT.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.80.890">PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998).</A></A><br>
+ Comment on Generalized gradient approximation made simple.
+</TD></TR>
+<TR><TD>[Dudarev1998]</TD><TD>
+ <A NAME="reference_81">Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.57.1505">PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).</A></A><br>
+ Electron-energy-loss spectra and the structural stability of
+ nickel oxide: An LSDA+U study.
+</TD></TR>
+<TR><TD>[JONSSON1998]</TD><TD>
+ <A NAME="reference_16">JONSSON, H; MILLS, G; JACOBSEN, K W.<br>
+Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998).</A><br>
+ Nudged elastic band method for finding minimum energy paths
+ of transitions.
+</TD></TR>
+<TR><TD>[Lippert1997]</TD><TD>
+ <A NAME="reference_43">Lippert, G; Hutter, J; Parrinello, M.<br>
+ <A HREF="http://dx.doi.org/10.1080/002689797170220">MOLECULAR PHYSICS, 92 (3), 477-487 (1997).</A></A><br>
+ A hybrid Gaussian and plane wave density functional scheme.
+</TD></TR>
+<TR><TD>[Dudarev1997]</TD><TD>
+ <A NAME="reference_80">Dudarev, SL; Manh, DN; Sutton, AP.<br>
+ <A HREF="http://dx.doi.org/10.1080/13642819708202343">PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).</A></A><br>
+ Effect of Mott-Hubbard correlations on the electronic
+ structure and structural stability of uranium dioxide.
+</TD></TR>
+<TR><TD>[Becke1997]</TD><TD>
+ <A NAME="reference_94">Becke, AD.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.475007">JOURNAL OF CHEMICAL PHYSICS, 107 (20), (1997).</A></A><br>
+ Density-functional thermochemistry .
+ 5. Systematic optimization of exchange-correlation functionals.
+</TD></TR>
+<TR><TD>[TOZER1996]</TD><TD>
+ <A NAME="reference_9">TOZER, DJ; INGAMELLS, VE; HANDY, NC.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.472753">JOURNAL OF CHEMICAL PHYSICS, 105 (20), 9200-9213 (1996).</A></A><br>
+ EXCHANGE-CORRELATION POTENTIALS.
+</TD></TR>
+<TR><TD>[Perdew1996]</TD><TD>
+ <A NAME="reference_68">Perdew, JP; Burke, K; Ernzerhof, M.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevLett.77.3865">PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).</A></A><br>
+ Generalized gradient approximation made simple.
+</TD></TR>
+<TR><TD>[Goedecker1996]</TD><TD>
+ <A NAME="reference_40">Goedecker, S; Teter, M; Hutter, J.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.54.1703">PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).</A></A><br>
+ Separable dual-space Gaussian pseudopotentials.
+</TD></TR>
+<TR><TD>[Toukmaji1996]</TD><TD>
+ <A NAME="reference_50">Toukmaji, AY; Board, JA.<br>
+ <A HREF="http://dx.doi.org/10.1016/0010-4655(96)00016-1">COMPUTER PHYSICS COMMUNICATIONS, 95 (2-3), 73-92 (1996).</A></A><br>
+ Ewald summation techniques in perspective: A survey.
+</TD></TR>
+<TR><TD>[Seifert1996]</TD><TD>
+ <A NAME="reference_57">Seifert, G; Porezag, D; Frauenheim, T.<br>
+ <A HREF="http://dx.doi.org/10.1002/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U">INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 58 (2), 185-192 (1996).</A></A><br>
+ Calculations of molecules, clusters, and solids with a simplified
+ LCAO-DFT-LDA scheme.
+</TD></TR>
+<TR><TD>[ESSMANN1995]</TD><TD>
+ <A NAME="reference_77">ESSMANN, U; PERERA, L; BERKOWITZ, ML; DARDEN, T; LEE, H; PEDERSEN, LG.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.470117">JOURNAL OF CHEMICAL PHYSICS, 103 (19), 8577-8593 (1995).</A></A><br>
+ A SMOOTH PARTICLE MESH EWALD METHOD.
+</TD></TR>
+<TR><TD>[BLOCHL1995]</TD><TD>
+ <A NAME="reference_10">BLOCHL, PE.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.470314">JOURNAL OF CHEMICAL PHYSICS, 103 (17), 7422-7428 (1995).</A></A><br>
+ ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED
+ DENSITIES AND DERIVED ATOMIC POINT CHARGES.
+</TD></TR>
+<TR><TD>[POREZAG1995]</TD><TD>
+ <A NAME="reference_58">POREZAG, D; FRAUENHEIM, T; KOHLER, T; SEIFERT, G; KASCHNER, R.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.51.12947">PHYSICAL REVIEW B, 51 (19), 12947-12957 (1995).</A></A><br>
+ CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF
+ DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON.
+</TD></TR>
+<TR><TD>[SIEPMANN1995]</TD><TD>
+ <A NAME="reference_32">SIEPMANN, JI; SPRIK, M.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.469429">JOURNAL OF CHEMICAL PHYSICS, 102 (1), 511-524 (1995).</A></A><br>
+ INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON
+ WATER/ELECTRODE SYSTEMS.
+</TD></TR>
+<TR><TD>[BYRD1995]</TD><TD>
+ <A NAME="reference_64">BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY.<br>
+ <A HREF="http://dx.doi.org/10.1137/0916069">SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).</A></A><br>
+ A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
+</TD></TR>
+<TR><TD>[ZHAO1994]</TD><TD>
+ <A NAME="reference_8">ZHAO, QS; MORRISON, RC; PARR, RG.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevA.50.2138">PHYSICAL REVIEW A, 50 (3), 2138-2142 (1994).</A></A><br>
+ FOR ELECTRON DENSITIES TO KHON-SHAM KINETIC ENERGIES, ORBITAL ENERGIES.
+ EXCHANGE-CORRELATION POTENTIALS, AND EXCHANGE-CORRELATION ENERGIES.
+</TD></TR>
+<TR><TD>[ORTIZ1994]</TD><TD>
+ <A NAME="reference_66">ORTIZ, G; BALLONE, P.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.50.1391">PHYSICAL REVIEW B, 50 (3), 1391-1405 (1994).</A></A><br>
+ CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND
+ MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS.
+</TD></TR>
+<TR><TD>[DARDEN1993]</TD><TD>
+ <A NAME="reference_79">DARDEN, T; YORK, D; PEDERSEN, L.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.464397">JOURNAL OF CHEMICAL PHYSICS, 98 (12), 10089-10092 (1993).</A></A><br>
+ PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS.
+</TD></TR>
+<TR><TD>[Mitchell1993]</TD><TD>
+ <A NAME="reference_109">Mitchell, PJ; Fincham D.<br>
+ <A HREF="http://dx.doi.org/10.1088/0953-8984/5/8/006">J. Phys.: Condens. Matter, 5 (8), (1993).</A></A><br>
+ Shell model simulations by adiabatic dynamics.
+</TD></TR>
+<TR><TD>[TUCKERMAN1992]</TD><TD>
+ <A NAME="reference_129">TUCKERMAN, M; BERNE, BJ; MARTYNA, GJ.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.463137">JOURNAL OF CHEMICAL PHYSICS, 97 (3), 1990-2001 (1992).</A></A><br>
+ REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS.
+</TD></TR>
+<TR><TD>[THIEL1992]</TD><TD>
+ <A NAME="reference_21">THIEL, W; VOITYUK, AA.<br>
+ <A HREF="http://dx.doi.org/10.1007/BF01134863">THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992).</A></A><br>
+ EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS
+ AND PRELIMINARY NUMERICAL RESULTS.
+</TD></TR>
+<TR><TD>[BECKE1989]</TD><TD>
+ <A NAME="reference_93">BECKE, AD; ROUSSEL, MR.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevA.39.3761">PHYSICAL REVIEW A, 39 (8), 3761-3767 (1989).</A></A><br>
+ EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL.
+</TD></TR>
+<TR><TD>[STEWART1989]</TD><TD>
+ <A NAME="reference_22">STEWART, JJP.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.540100208">JOURNAL OF COMPUTATIONAL CHEMISTRY, 10 (2), 209-220 (1989).</A></A><br>
+ OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD.
+</TD></TR>
+<TR><TD>[TERSOFF1988]</TD><TD>
+ <A NAME="reference_31">TERSOFF, J.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.38.9902">PHYSICAL REVIEW B, 38 (14), 9902-9905 (1988).</A></A><br>
+ EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC
+ PROPERTIES.
+</TD></TR>
+<TR><TD>[BECKE1988]</TD><TD>
+ <A NAME="reference_67">BECKE, AD.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevA.38.3098">PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).</A></A><br>
+ DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT
+ ASYMPTOTIC-BEHAVIOR.
+</TD></TR>
+<TR><TD>[LEE1988]</TD><TD>
+ <A NAME="reference_71">LEE, CT; YANG, WT; PARR, RG.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.37.785">PHYSICAL REVIEW B, 37 (2), 785-789 (1988).</A></A><br>
+ DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A
+ FUNCTIONAL OF THE ELECTRON-DENSITY.
+</TD></TR>
+<TR><TD>[ELBER1987]</TD><TD>
+ <A NAME="reference_17">ELBER, R; KARPLUS, M.<br>
+ <A HREF="http://dx.doi.org/10.1016/0009-2614(87)80576-6">CHEMICAL PHYSICS LETTERS, 139 (5), 375-380 (1987).</A></A><br>
+ A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES -
+ APPLICATION TO MYOGLOBIN.
+</TD></TR>
+<TR><TD>[FOILES1986]</TD><TD>
+ <A NAME="reference_4">FOILES, SM; BASKES, MI; DAW, MS.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.33.7983">PHYSICAL REVIEW B, 33 (12), 7983-7991 (1986).</A></A><br>
+ EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD,
+ PT, AND THEIR ALLOYS.
+</TD></TR>
+<TR><TD>[DEWAR1985]</TD><TD>
+ <A NAME="reference_24">DEWAR, MJS; ZOEBISCH, EG; HEALY, EF; STEWART, JJP.<br>
+ <A HREF="http://dx.doi.org/10.1021/ja00299a024">JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107 (13), 3902-3909 (1985).</A></A><br>
+ THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1
+ - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL.
+</TD></TR>
+<TR><TD>[NOSE1984]</TD><TD>
+ <A NAME="reference_34">NOSE, S.<br>
+ <A HREF="http://dx.doi.org/10.1063/1.447334">JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).</A></A><br>
+ A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS
+ METHODS.
+</TD></TR>
+<TR><TD>[NOSE1984b]</TD><TD>
+ <A NAME="reference_35">NOSE, S.<br>
+ <A HREF="http://dx.doi.org/10.1080/00268978400101201">MOLECULAR PHYSICS, 52 (2), 255-268 (1984).</A></A><br>
+ A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE.
+</TD></TR>
+<TR><TD>[EVANS1983]</TD><TD>
+ <A NAME="reference_63">EVANS, DJ; HOOVER, WG; FAILOR, BH; MORAN, B; LADD, AJC.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevA.28.1016">PHYSICAL REVIEW A, 28 (2), 1016-1021 (1983).</A></A><br>
+ NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST
+ CONSTRAINT.
+</TD></TR>
+<TR><TD>[Stewart1982]</TD><TD>
+ <A NAME="reference_84">Stewart, JJP; Csaszar, P; Pulay, P.<br>
+ <A HREF="http://dx.doi.org/10.1002/jcc.540030214">JOURNAL OF COMPUTATIONAL CHEMISTRY, 3 (2), 227-228 (1982).</A></A><br>
+ Fast semi-empirical calculations.
+</TD></TR>
+<TR><TD>[PERDEW1981]</TD><TD>
+ <A NAME="reference_53">PERDEW, JP; ZUNGER, A.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRevB.23.5048">PHYSICAL REVIEW B, 23 (10), 5048-5079 (1981).</A></A><br>
+ SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR
+ MANY-ELECTRON SYSTEMS.
+</TD></TR>
+<TR><TD>[VOSKO1980]</TD><TD>
+ <A NAME="reference_76">VOSKO, SH; WILK, L; NUSAIR, M.<br>
+ <A HREF="http://dx.doi.org/10.1139/p80-159">CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980).</A></A><br>
+ ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL
+ SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS.
+</TD></TR>
+<TR><TD>[Brelaz1979]</TD><TD>
+ <A NAME="reference_2">Brelaz, D.<br>
+ <A HREF="http://dx.doi.org/10.1145/359094.359101">COMMUNICATIONS OF THE ACM, 22 (4), 251-256 (1979).</A></A><br>
+ New methods to color the vertices of a graph.
+</TD></TR>
+<TR><TD>[DEWAR1977]</TD><TD>
+ <A NAME="reference_25">DEWAR, MJS; THIEL, W.<br>
+ <A HREF="http://dx.doi.org/10.1021/ja00457a004">JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977).</A></A><br>
+ GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND
+ PARAMETERS.
+</TD></TR>
+<TR><TD>[FUMI1964]</TD><TD>
+ <A NAME="reference_29">FUMI, FG; TOSI, MP.<br>
+ <A HREF="http://dx.doi.org/10.1016/0022-3697(64)90159-3">JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 31-43 (1964).</A></A><br>
+ IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I.
+ HUGGINS-MAYER + PAULING FORMS.
+</TD></TR>
+<TR><TD>[TOSI1964]</TD><TD>
+ <A NAME="reference_30">TOSI, MP; FUMI, FG.<br>
+ <A HREF="http://dx.doi.org/10.1016/0022-3697(64)90160-X">JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 45-52 (1964).</A></A><br>
+ IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2.
+ GENERALIZED.
+</TD></TR>
+<TR><TD>[Dick1958]</TD><TD>
+ <A NAME="reference_108">Dick, BG; Overhauser, AW.<br>
+ <A HREF="http://dx.doi.org/10.1103/PhysRev.112.90">Phys. Rev., 112 (1), (1958).</A></A><br>
+ Theory of the Dielectric Constants of Alkali Halide Crystals.
+</TD></TR>
+<TR><TD>[Ewald1921]</TD><TD>
+ <A NAME="reference_78">Ewald, PP.<br>
+ <A HREF="http://dx.doi.org/10.1002/andp.19213690304">ANNALEN DER PHYSIK, 369 (3), 253-287 (1921).</A></A><br>
+ Die Berechnung optischer und elektrostatischer Gitterpotentiale.
+</TD></TR>
+</TABLE>
+</BODY></HTML>
diff --git a/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/units.html b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/units.html
new file mode 100644
index 0000000..fec601a
--- /dev/null
+++ b/cp2kparser/engines/cp2kinputenginedata/xml/cp2k_262/units.html
@@ -0,0 +1,82 @@
+<HTML><BODY><HEAD><TITLE>The cp2k units list</TITLE>
+<H1>CP2K Available Units of Measurement</H1>
+<H2>Undefined</H2>
+If the default unit of a keyword is explicitly undefined, all possible units of measurement can be used to define a proper value.<BR><DL>
+<DD><B>internal_cp2k</B></DD>
+</DL><P>
+<H2>Energy</H2>
+Possible units of measurement for Energies. The [energy] entry acts like a dummy flag (assumes the unit of measurement of energy is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>hartree</B></DD>
+<DD><B>wavenumber_e</B></DD>
+<DD><B>joule</B></DD>
+<DD><B>kcalmol</B></DD>
+<DD><B>kjmol</B></DD>
+<DD><B>Ry</B></DD>
+<DD><B>eV</B></DD>
+<DD><B>K_e</B></DD>
+<DD><B>energy</B></DD>
+</DL><P>
+<H2>Length</H2>
+Possible units of measurement for Lengths. The [length] entry acts like a dummy flag (assumes the unit of measurement of length is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>bohr</B></DD>
+<DD><B>m</B></DD>
+<DD><B>pm</B></DD>
+<DD><B>nm</B></DD>
+<DD><B>angstrom</B></DD>
+<DD><B>length</B></DD>
+</DL><P>
+<H2>Temperature</H2>
+Possible units of measurement for Temperature. The [temperature] entry acts like a dummy flag (assumes the unit of measurement of temperature is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>K</B></DD>
+<DD><B>au_temp</B></DD>
+<DD><B>temperature</B></DD>
+</DL><P>
+<H2>Pressure</H2>
+Possible units of measurement for Pressure. The [pressure] entry acts like a dummy flag (assumes the unit of measurement of pressure is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>bar</B></DD>
+<DD><B>atm</B></DD>
+<DD><B>kbar</B></DD>
+<DD><B>Pa</B></DD>
+<DD><B>MPa</B></DD>
+<DD><B>GPa</B></DD>
+<DD><B>au_p</B></DD>
+<DD><B>pressure</B></DD>
+</DL><P>
+<H2>Angle</H2>
+Possible units of measurement for Angles. The [angle] entry acts like a dummy flag (assumes the unit of measurement of angle is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>rad</B></DD>
+<DD><B>deg</B></DD>
+<DD><B>angle</B></DD>
+</DL><P>
+<H2>Time</H2>
+Possible units of measurement for Time. The [time] entry acts like a dummy flag (assumes the unit of measurement of time is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>s</B></DD>
+<DD><B>fs</B></DD>
+<DD><B>ps</B></DD>
+<DD><B>au_t</B></DD>
+<DD><B>wavenumber_t</B></DD>
+<DD><B>time</B></DD>
+</DL><P>
+<H2>Mass</H2>
+Possible units of measurement for Masses. The [mass] entry acts like a dummy flag (assumes the unit of measurement of mass is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>kg</B></DD>
+<DD><B>amu</B></DD>
+<DD><B>m_e</B></DD>
+<DD><B>mass</B></DD>
+</DL><P>
+<H2>Potential</H2>
+Possible units of measurement for potentials. The [potential] entry acts like a dummy flag (assumes the unit of measurement of potential is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>volt</B></DD>
+<DD><B>au_pot</B></DD>
+<DD><B>potential</B></DD>
+</DL><P>
+<H2>Force</H2>
+Possible units of measurement for forces. The [force] entry acts like a dummy flag (assumes the unit of measurement of force is in internal units), useful for dimensional analysis.<BR><DL>
+<DD><B>N</B></DD>
+<DD><B>Newton</B></DD>
+<DD><B>mN</B></DD>
+<DD><B>mNewton</B></DD>
+<DD><B>au_f</B></DD>
+<DD><B>force</B></DD>
+</DL><P>
+</BODY></HTML>
diff --git a/cp2kparser/engines/xmlengine.py b/cp2kparser/engines/xmlengine.py
new file mode 100644
index 0000000..5cdde17
--- /dev/null
+++ b/cp2kparser/engines/xmlengine.py
@@ -0,0 +1,34 @@
+"""
+This engine is used to parse XML files using XPath commands
+(http://www.w3.org/TR/xpath/). It uses the cElementTree package, but it could
+be easily replaced with another XML parsing package that implements the
+ElemenTree API such as lxml.
+"""
+
+import xml.etree.cElementTree as ET
+import sys
+
+
+#===============================================================================
+class XMLEngine(object):
+ """Used to parse out XML content.
+ """
+ def __init__(self, parser):
+ """
+ Args:
+ cp2k_parser: Instance of a NomadParser or it's subclass. Allows
+ access to e.g. unified file reading methods.
+ """
+ self.parser = parser
+
+ def parse(self, contents, XPath):
+
+ # Open the XML differently depending on whether it is string of a file
+ # handle
+ if isinstance(contents, (str, unicode)):
+ tree = ET.fromstring(contents)
+ else:
+ tree = ET.parse(contents)
+
+ # Get the path
+ return tree.getroot().findall(XPath)
diff --git a/cp2kparser/implementation/parser.py b/cp2kparser/implementation/parser.py
index 8e13b80..cf8b68b 100644
--- a/cp2kparser/implementation/parser.py
+++ b/cp2kparser/implementation/parser.py
@@ -8,6 +8,7 @@ from cp2kparser.implementation.regexs import *
from cp2kparser.engines.regexengine import RegexEngine
from cp2kparser.engines.xyzengine import XYZEngine
from cp2kparser.engines.cp2kinputengine import CP2KInputEngine
+from cp2kparser.engines.xmlengine import XMLEngine
import numpy as np
import logging
logger = logging.getLogger(__name__)
@@ -25,27 +26,34 @@ class CP2KParser(NomadParser):
def __init__(self, input_json_string):
NomadParser.__init__(self, input_json_string)
+ self.version_number = None
+
# Engines are created here
self.inputengine = CP2KInputEngine(self)
self.xyzengine = XYZEngine(self)
self.regexengine = RegexEngine(self)
+ self.xmlengine = XMLEngine(self)
self.regexs = None
self.analyse_input_json()
- self.determine_file_ids()
- self.open_files()
+ self.check_resolved_file_ids()
+ self.determine_file_ids_from_extension()
self.setup_version()
+ self.determine_file_ids()
+ # self.open_files()
def setup_version(self):
"""Inherited from NomadParser.
"""
- # Determine the CP2K version from the input file
+ # Determine the CP2K version from the output file
beginning = self.read_part_of_file("output", 2048)
version_regex = re.compile(r"CP2K\|\ version\ string:\s+CP2K\ version\ (\d+\.\d+\.\d+)\n")
- version_number = '_' + version_regex.search(beginning).groups()[0].replace('.', '') + '_'
+ self.version_number = version_regex.search(beginning).groups()[0].replace('.', '')
+ self.inputengine.setup_version_number(self.version_number)
+ version_name = '_' + self.version_number + '_'
# Search for a version specific regex class
- class_name = "CP2K{}Regexs".format(version_number)
+ class_name = "CP2K{}Regexs".format(version_name)
self.regexs = globals().get(class_name)
if self.regexs:
logger.debug("Using version specific regexs '{}'.".format(class_name))
@@ -55,7 +63,7 @@ class CP2KParser(NomadParser):
self.regexs = globals()["CP2KRegexs"]()
# Search for a version specific implementation
- class_name = "CP2K{}Implementation".format(version_number)
+ class_name = "CP2K{}Implementation".format(version_name)
class_object = globals().get(class_name)
if class_object:
logger.debug("Using version specific implementation '{}'.".format(class_name))
@@ -70,10 +78,9 @@ class CP2KParser(NomadParser):
buffer = fh.read(size)
return buffer
- def determine_file_ids(self):
- """Inherited from NomadParser.
+ def check_resolved_file_ids(self):
+ """Save the file id's that were given in the JSON input.
"""
- # Determine a list of filepaths that need id resolution
resolved = {}
resolvable = []
for file_object in self.files:
@@ -84,17 +91,27 @@ class CP2KParser(NomadParser):
else:
resolved[file_id] = path
- # First resolve the file that can be identified by extension
- input_path = resolved.get("input")
- if not input_path:
- for file_path in resolvable:
- if file_path.endswith(".inp"):
- self.file_ids["input"] = file_path
- self.get_file_handle("input")
- if file_path.endswith(".out"):
- self.file_ids["output"] = file_path
-
- # Now check from input what the other files are called
+ for id, path in resolved.iteritems():
+ self.file_ids[id] = path
+ self.get_file_handle(id)
+
+ self.resolvable = resolvable
+
+ def determine_file_ids_from_extension(self):
+ """First resolve the files that can be identified by extension.
+ """
+ for file_path in self.resolvable:
+ if file_path.endswith(".inp"):
+ self.file_ids["input"] = file_path
+ self.get_file_handle("input")
+ if file_path.endswith(".out"):
+ self.file_ids["output"] = file_path
+ self.get_file_handle("output")
+
+ def determine_file_ids(self):
+ """Inherited from NomadParser.
+ """
+ # Check from input what the other files are called
self.inputengine.parse_input()
force_path = self.inputengine.get_keyword("FORCE_EVAL/PRINT/FORCES/FILENAME")
project_name = self.inputengine.get_keyword("GLOBAL/PROJECT_NAME")
@@ -113,22 +130,22 @@ class CP2KParser(NomadParser):
force_path = os.path.basename(force_path)
# Check against the given files
- for file_path in resolvable:
+ for file_path in self.resolvable:
tail = os.path.basename(file_path)
if force_path is not None and tail == force_path:
self.file_ids["forces"] = file_path
self.get_file_handle("forces")
- def open_files(self):
- """Open the file handles and keep them open until program finishes.
- """
- for file_id, file_path in self.file_ids.iteritems():
- try:
- file_handle = open(file_path, 'r')
- except (OSError, IOError):
- logger.error("Could not open file: '{}'".format(file_path))
- else:
- self.file_handles[file_id] = file_handle
+ # def open_files(self):
+ # """Open the file handles and keep them open until program finishes.
+ # """
+ # for file_id, file_path in self.file_ids.iteritems():
+ # try:
+ # file_handle = open(file_path, 'r')
+ # except (OSError, IOError):
+ # logger.error("Could not open file: '{}'".format(file_path))
+ # else:
+ # self.file_handles[file_id] = file_handle
def get_unformatted_quantity(self, name):
"""Inherited from NomadParser. The timing and caching is already
@@ -183,7 +200,7 @@ class CP2KImplementation(object):
"""
# First try to look at the shortcut
- xc_shortcut = self.inputengine.get_subsection("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL").get_parameter()
+ xc_shortcut = self.inputengine.get_parameter("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL")
if xc_shortcut is not None and xc_shortcut != "NONE" and xc_shortcut != "NO_SHORTCUT":
logger.debug("Shortcut defined for XC_FUNCTIONAL")
@@ -215,7 +232,7 @@ class CP2KImplementation(object):
# Becke88
xc_components = []
- becke_88 = self.inputengine.get_subsection("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/BECKE88").get_parameter()
+ becke_88 = self.inputengine.get_parameter("FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/BECKE88")
if becke_88 == "TRUE":
xc_components.append("GGA_X_B88")
diff --git a/cp2kparser/tests/cp2k_2.6.2/analyze.py b/cp2kparser/tests/cp2k_2.6.2/analyze.py
new file mode 100644
index 0000000..c3b1570
--- /dev/null
+++ b/cp2kparser/tests/cp2k_2.6.2/analyze.py
@@ -0,0 +1,10 @@
+"""
+Used to analyse the profiling statistics gathered by the test suite.
+"""
+
+import pstats
+
+#===============================================================================
+if __name__ == '__main__':
+ p = pstats.Stats("profile_file")
+ p.strip_dirs().sort_stats("tottime").print_stats(20)
diff --git a/cp2kparser/tests/cp2k_2.6.2/profile_file b/cp2kparser/tests/cp2k_2.6.2/profile_file
new file mode 100644
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HcmV?d00001
diff --git a/cp2kparser/tests/cp2k_2.6.2/run_tests.py b/cp2kparser/tests/cp2k_2.6.2/run_tests.py
index e031707..7b37471 100644
--- a/cp2kparser/tests/cp2k_2.6.2/run_tests.py
+++ b/cp2kparser/tests/cp2k_2.6.2/run_tests.py
@@ -1,6 +1,9 @@
import unittest
import os
+import logging
from cp2kparser.implementation.autoparser import get_parser
+import cProfile
+import pstats
#===============================================================================
@@ -87,6 +90,13 @@ class TestForces(unittest.TestCase):
self.assertEqual(forces, None)
if __name__ == '__main__':
+ logger = logging.getLogger("cp2kparser")
+ logger.setLevel(logging.ERROR)
# unittest.main()
suite = unittest.TestLoader().loadTestsFromTestCase(TestForces)
- unittest.TextTestRunner(verbosity=0).run(suite)
+
+ def runtests():
+ unittest.TextTestRunner().run(suite)
+ s = cProfile.run("runtests()", sort="cumtime", filename="profile_file")
+
+ # unittest.TextTestRunner(verbosity=0).run(suite)
diff --git a/cp2kparser/setup.py b/setup.py
similarity index 88%
rename from cp2kparser/setup.py
rename to setup.py
index fb6e659..2d0a4ea 100644
--- a/cp2kparser/setup.py
+++ b/setup.py
@@ -11,7 +11,7 @@ def main():
author="Lauri Himanen",
author_email="lauri.himanen@gmail.com",
license="GPL3",
- packages=["engines", "generics", "implementation"],
+ packages=["cp2kparser"],
zip_safe=False
)
--
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