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Commit 0bfb17da authored by Pavel Ondračka's avatar Pavel Ondračka Committed by Markus Scheidgen
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Small improvements to XC functional parsing

Fix some obviouly wrong entries and also just use UNKNOWN when parsing
fails as recommended by https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/-/wikis/metainfo/XC-functional
There is still some room for improvement, but baby steps for now.
parent 73c8db0d
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......@@ -46,14 +46,14 @@ class Wien2kIn0Context(object):
self.initialize_values()
def onClose_x_wien2k_section_XC(self, backend, gIndex, section):
xc_index = section["x_wien2k_indxc"] #[0]
#logging.error("winsectxc: %s -> %s", section, xc_index)
if not xc_index:
xc_index = ["XC_PBE"]
# this is quite tricky, see lapw0 section in http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
# in general Wien2k allows to specify different functional for exchange and correlation potential and energy
# as well as using libxc and combining libxc together with Wien2k impementations
# Only parsing of global XC_*** and old numerical keywords (deprecated in new Wien2k) is supported right now
xc_map_legend = {
'5': ['LDA_C_PW_RPA'],
'XC_LDA': ['LDA_X_2D'],
'5': ['LDA_X', 'LDA_C_PW'],
'XC_LDA': ['LDA_X', 'LDA_C_PW'],
'13': ['GGA_X_PBE', 'GGA_C_PBE'],
'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
......@@ -61,15 +61,15 @@ class Wien2kIn0Context(object):
'19': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'],
'XC_PBESOL': ['GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'],
'11': ['GGA_X_WC'],
'XC_WC': ['GGA_X_WC'],
'11': ['GGA_X_WC', 'GGA_C_PBE'],
'XC_WC': ['GGA_X_WC', 'GGA_C_PBE'],
'17': ['GGA_X_PW91'],
'EC_PW91': ['GGA_X_PW91'],
'VC_PW91': ['GGA_X_PW91'],
'28': ['MGGA_X_TB09'],
'XC_MBJ': ['MGGA_X_TB09'],
'28': ['MGGA_X_TB09', 'LDA_C_PW'],
'XC_MBJ': ['MGGA_X_TB09', 'LDA_C_PW'],
'29': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
'XC_REVTPSS': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
......@@ -118,12 +118,15 @@ class Wien2kIn0Context(object):
'VX_LDA': ['HF_X']
}
# Push the functional string into the backend
xc_map_legend = xc_map_legend.get(xc_index[0])
xc_index = section["x_wien2k_indxc"] #[0]
if not xc_index:
xc_map_legend = ['UNKNOWN']
else:
xc_map_legend = xc_map_legend.get(xc_index[0])
if not xc_map_legend:
raise Exception("Unhandled xc functional %s found" % xc_index)
xc_map_legend = ['UNKNOWN']
# Push the functional string into the backend
for xc_name in xc_map_legend:
# for xc_name in xc_map_legend[xc_index]:
s = backend.openSection("section_XC_functionals")
......
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