diff --git a/parser/parser-exciting/exciting_parser_GS_input.py b/parser/parser-exciting/exciting_parser_GS_input.py
new file mode 100644
index 0000000000000000000000000000000000000000..39c4cbd6f1f2e5bfbfc934f9e321050571bfdd88
--- /dev/null
+++ b/parser/parser-exciting/exciting_parser_GS_input.py
@@ -0,0 +1,29 @@
+import xml.sax
+import logging
+import numpy as np
+from nomadcore.unit_conversion.unit_conversion import convert_unit_function
+from nomadcore.unit_conversion.unit_conversion import convert_unit
+from nomadcore.unit_conversion import unit_conversion
+
+class InputHandler(xml.sax.handler.ContentHandler):
+ def __init__(self, backend):
+ self.backend = backend
+
+ def startElement(self, name, attrs):
+ if name == "libxc": #libXC
+ correlation = attrs.getValue("correlation")[3:]
+ exchange = attrs.getValue("exchange")[3:]
+ xcName = [correlation, exchange]
+ for xc in xcName:
+ gi = self.backend.openSection("section_XC_functionals")
+ self.backend.addValue("XC_functional_name", xc)
+ self.backend.closeSection("section_XC_functionals", gi)
+
+ def endElement(self, name):
+ pass
+
+def parseInput(inF, backend):
+ handler = InputHandler(backend)
+ logging.error("will parse")
+ xml.sax.parse(inF, handler)
+ logging.error("did parse")
diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py
index a530b3db51a7333029fbf5253ccf53ff9d503fe0..d6661faffd1ec38423208bd4094a940ad17add4c 100644
--- a/parser/parser-exciting/parser_exciting.py
+++ b/parser/parser-exciting/parser_exciting.py
@@ -7,7 +7,7 @@ from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.caching_backend import CachingLevel
from nomadcore.unit_conversion import unit_conversion
from nomadcore.unit_conversion.unit_conversion import convert_unit_function
-import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure, exciting_parser_gw #, exciting_parser_input
+import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure, exciting_parser_gw, exciting_parser_GS_input
from ase import Atoms
import logging
@@ -116,12 +116,19 @@ class ExcitingParserContext(object):
300: ['GGA_C_BGCP', 'GGA_X_PBE'],
406: ['HYB_GGA_XC_PBEH']
}
- for xcName in xc_internal_map[xcNr]:
- self.xcName = xcName
-# print("xcName= ",self.xcName)
- gi = backend.openSection("section_XC_functionals")
- backend.addValue("XC_functional_name", xcName)
- backend.closeSection("section_XC_functionals", gi)
+ if xcNr == 100:
+ dirPath = os.path.dirname(self.parser.fIn.name)
+ inputGSFile = os.path.join(dirPath, "input.xml")
+ with open(inputGSFile) as f:
+ exciting_parser_GS_input.parseInput(f, backend)
+# pass
+ else:
+ for xcName in xc_internal_map[xcNr]:
+ self.xcName = xcName
+# print("xcName= ",self.xcName)
+ gi = backend.openSection("section_XC_functionals")
+ backend.addValue("XC_functional_name", xcName)
+ backend.closeSection("section_XC_functionals", gi)
def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
# logging.error("BASE onClose_section_single_configuration_calculation")
@@ -340,6 +347,7 @@ class ExcitingParserContext(object):
backend.addValue('electronic_structure_method', "DFT")
energy_thresh = section["x_exciting_scf_threshold_energy_change"][0]
potential_thresh = section["x_exciting_scf_threshold_potential_change_list"][0]
+# print("potential_thresh====",potential_thresh)
charge_thresh = section["x_exciting_scf_threshold_charge_change_list"][0]
if section["x_exciting_scf_threshold_force_change_list"]:
force_thresh = section["x_exciting_scf_threshold_force_change_list"][0]
@@ -461,7 +469,7 @@ mainFileDescription = \
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<x_exciting_total_MT_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Wall time \(seconds\)\s*:\s*(?P<x_exciting_time_scf_iteration>[-0-9.]+)"),
- SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<x_exciting_effective_potential_convergence_scf_iteration__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_potential_change_list__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
+ SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<x_exciting_effective_potential_convergence_scf_iteration__hartree>[0-9]+\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_potential_change_list__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<x_exciting_energy_convergence_scf_iteration>[0-9]+\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_energy_change__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<x_exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_charge_change_list>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Abs. change in max-nonIBS-force\s*\(target\)\s*:\s*(?P<x_exciting_force_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_force_change_list>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)")
diff --git a/src/main/scala/eu/nomad_lab/parsers/ExcitingParser.scala b/src/main/scala/eu/nomad_lab/parsers/ExcitingParser.scala
index 2833e97d5d23a5dd4da0fe7b9306a808efa21533..f6db0f1956bb5ddb2046a0fae9e8e807af2e8102 100644
--- a/src/main/scala/eu/nomad_lab/parsers/ExcitingParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/ExcitingParser.scala
@@ -47,6 +47,7 @@ object ExcitingParser extends SimpleExternalParserGenerator(
"parser-exciting/exciting_parser_bandstructure.py",
"parser-exciting/exciting_parser_gw.py",
"parser-exciting/exciting_parser_input.py",
+ "parser-exciting/exciting_parser_GS_input.py",
"parser-exciting/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",