split up libxc names in X and C if needed

parser/parser-atk/libxc_names.py

 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'))

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)