From 0bfb17daec156d26110d55cd0918d8fb584f7fac Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Pavel=20Ondra=C4=8Dka?= <pavel.ondracka@gmail.com>
Date: Thu, 5 Nov 2020 15:59:11 +0100
Subject: [PATCH] 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.
---
wien2kparser/wien2k_parser_in0.py | 31 +++++++++++++++++--------------
1 file changed, 17 insertions(+), 14 deletions(-)
diff --git a/wien2kparser/wien2k_parser_in0.py b/wien2kparser/wien2k_parser_in0.py
index 73c49c6..bde826d 100644
--- a/wien2kparser/wien2k_parser_in0.py
+++ b/wien2kparser/wien2k_parser_in0.py
@@ -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")
--
GitLab