From 8b3a4a36324f936a8decf1128eaa7da413f8338e Mon Sep 17 00:00:00 2001
From: Mikkel Strange <mikst@fysik.dtu.dk>
Date: Thu, 29 Sep 2016 13:50:37 +0200
Subject: [PATCH] split up libxc names in X and C if needed
---
parser/parser-atk/libxc_names.py | 37 ++++++++++++++++++++++++++++++--
parser/parser-atk/parser_atk.py | 12 ++++++++---
2 files changed, 44 insertions(+), 5 deletions(-)
diff --git a/parser/parser-atk/libxc_names.py b/parser/parser-atk/libxc_names.py
index 3a78320..00dec81 100644
--- a/parser/parser-atk/libxc_names.py
+++ b/parser/parser-atk/libxc_names.py
@@ -1,4 +1,7 @@
from __future__ import print_function
+import re
+p = re.compile(
+ '((?P<x_name>(GGA|LDA|MGGA|HF|HYB_MGGA)_X.*)|(?P<c_name>(GGA|LDA|MGGA)_C.*))')
short_names = {
'LDA.RPA': 'LDA_X+LDA_C_RPA',
@@ -27,6 +30,36 @@ def get_libxc_name(name):
return libxc_name
+def get_libxc_xc_names(name):
+ """get dictionary with
+ x_name: Exchange name (None if xc_name is not None)
+ c_name: Correlation name (-||-)
+ xc_name: XC name
+ """
+ name = get_libxc_name(name)
+ xc = {'xc_name': None,
+ 'x_name' : None,
+ 'c_name': None}
+
+ if '_XC_' in name:
+ xc['xc_name'] = name
+ return xc
+
+ if '+' in name:
+ s = name.split('+')
+ xc['x_name'] = s[0]
+ xc['c_name'] = s[1]
+ return xc
+
+ m = re.search(p, name)
+ if m is not None: # it is either a correlation or exchange functional
+ xc.update(m.groupdict())
+ return xc
+
+ xc['xc_name'] = name # for something like BEEF-vdW
+ return xc
+
+
if __name__ == '__main__':
- print(get_libxc_name('LDA'))
- print(get_libxc_name('GGA_X_PBE'))
+ print(get_libxc_xc_names('LDA.PZ'))
+ #print(get_libxc_name('GGA_X_PBE'))
diff --git a/parser/parser-atk/parser_atk.py b/parser/parser-atk/parser_atk.py
index bb4ac07..376ce5c 100644
--- a/parser/parser-atk/parser_atk.py
+++ b/parser/parser-atk/parser_atk.py
@@ -10,7 +10,7 @@ import setup_paths
from nomadcore.unit_conversion.unit_conversion import convert_unit as cu
from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
from nomadcore.parser_backend import JsonParseEventsWriterBackend
-from libxc_names import get_libxc_name
+from libxc_names import get_libxc_xc_names
@contextmanager
@@ -87,8 +87,14 @@ def parse(filename):
electron_temperature, 'K'))
p.addRealValue('total_charge', r.c.charge)
with o(p, 'section_XC_functionals'):
- p.addValue('XC_functional_name',
- get_libxc_name(r.c.exchange_correlation))
+ xc = get_libxc_xc_names(r.c.exchange_correlation)
+ if xc['xc_name'] is not None:
+ p.addValue('XC_functional_name', xc['xc_name'])
+ if xc['x_name'] is not None:
+ p.addValue('XC_functional_name', xc['x_name'])
+ if xc['c_name'] is not None:
+ p.addValue('XC_functional_name', xc['c_name'])
+
with o(p, 'section_single_configuration_calculation'):
p.addValue('single_configuration_calculation_to_system_ref',
system_gid)
--
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