wien2k: errata - section_XC

parser/parser-wien2k/wien2k_parser.py

@@ -38,6 +38,7 @@ class Wien2kContext(object):
                          section["x_wien2k_release_date"][0])
 
     def onOpen_section_system(self, backend, gIndex, section):
+        self.secSystemIndex = gIndex
         mainFile = self.parser.fIn.fIn.name
         fName = mainFile[:-4] + ".struct"
         if os.path.exists(fName):
@@ -131,11 +132,6 @@ class Wien2kContext(object):
         backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex)
 
 
-    def onOpen_section_system(self, backend, gIndex, section):
-        #if self.secSystemIndex is None:
-        self.secSystemIndex = gIndex
-#        self.secSystemIndex["single_configuration_calculation_to_system_ref"] = gIndex
-
     def onClose_section_system(self, backend, gIndex, section):
 
         #backend.addValue("smearing_kind", x_fleur_smearing_kind)

parser/parser-wien2k/wien2k_parser_in0.py

@@ -3,7 +3,7 @@ import setup_paths
 from nomadcore.simple_parser import mainFunction, CachingLevel
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
-import os, sys, json
+import os, sys, json, logging
 
 
 
@@ -30,88 +30,88 @@ class Wien2kIn0Context(object):
 
     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:
-            functional = "XC_PBE"
-        if functional:
-            xc_map_legend = {
-
-                '5': ['LDA_C_PW_RPA'],
-                'XC_LDA': ['LDA_X_2D'],
-
-                '13': ['GGA_X_PBE', 'GGA_C_PBE'],
-                'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
-                
-                '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'],
-
-                '17': ['GGA_X_PW91'],
-                'EC_PW91': ['GGA_X_PW91'],
-                'VC_PW91': ['GGA_X_PW91'],
-            
-                '28': ['MGGA_X_TB09'],
-                'XC_MBJ': ['MGGA_X_TB09'],
-            
-                '29': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
-                'XC_REVTPSS': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
-                
-                '24': ['GGA_X_B88', 'GGA_C_LYP'],
-                'EX_B88': ['GGA_X_B88'],
-                'VX_B88': ['GGA_X_B88'],
-                'EC_LYP': ['GGA_C_LYP'],
-                'VC_LYP': ['GGA_C_LYP'],
-            
-                '18': ['HYB_GGA_XC_B3PW91'],
-                'XC_B3PW91': ['HYB_GGA_XC_B3PW91'],
-            
-                '27': ['MGGA_X_TPSS','MGGA_C_TPSS'],
-                'XC_TPSS': ['MGGA_X_TPSS','MGGA_C_TPSS'],
-            
-                '46':['GGA_X_HTBS'],
-                'XC_HTBS': ['GGA_X_HTBS'], 
-            
-                '47': ['HYB_GGA_XC_B3LYP'],
-                'XC_B3LYP': ['HYB_GGA_XC_B3LYP'],
-            
-        
-                #        51: ['-'],
-                #        EX_SLDA:
-                #        VX_SLDA:
-                
-                #        52: ['-'],
-                #        EX_SPBE: 
-                #        VX_SPBE:
-            
-                #        53: ['-'],
-                #        EX_SWC: 
-                #        VX_SWC:
-            
-                #        54: ['-'],
-                #        EX_SPBESOL: 
-                #        VX_SPBESOL:
-                
-                #        55: ['-'],
-                #        EX_SB88:
-                #        VX_SB88:
-                
-                '6': ['HF_X'],
-                'EX_LDA': ['HF_X'],
-                'VX_LDA': ['HF_X']
-            }
-
-            # Push the functional string into the backend
-            xc_map_legend = xc_map_legend.get(functional)
-            if not xc_map_legend:
-                raise Exception("Unhandled xc functional %s found" % functional)
-
-
-            for xc_name in xc_map_legend:
-                #  for xc_name in xc_map_legend[xc_index]:
-                s = backend.openSection("section_XC_functionals")
-                backend.addValue("XC_functional_name", xc_name)
-                backend.closeSection("section_XC_functionals", s)
+            xc_index = ["XC_PBE"]
+        xc_map_legend = {
+
+            '5': ['LDA_C_PW_RPA'],
+            'XC_LDA': ['LDA_X_2D'],
+
+            '13': ['GGA_X_PBE', 'GGA_C_PBE'],
+            'XC_PBE':['GGA_X_PBE', 'GGA_C_PBE'],
+
+            '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'],
+
+            '17': ['GGA_X_PW91'],
+            'EC_PW91': ['GGA_X_PW91'],
+            'VC_PW91': ['GGA_X_PW91'],
+
+            '28': ['MGGA_X_TB09'],
+            'XC_MBJ': ['MGGA_X_TB09'],
+
+            '29': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
+            'XC_REVTPSS': ['MGGA_C_REVTPSS, GGA_C_REGTPSS'],
+
+            '24': ['GGA_X_B88', 'GGA_C_LYP'],
+            'EX_B88': ['GGA_X_B88'],
+            'VX_B88': ['GGA_X_B88'],
+            'EC_LYP': ['GGA_C_LYP'],
+            'VC_LYP': ['GGA_C_LYP'],
+
+            '18': ['HYB_GGA_XC_B3PW91'],
+            'XC_B3PW91': ['HYB_GGA_XC_B3PW91'],
+
+            '27': ['MGGA_X_TPSS','MGGA_C_TPSS'],
+            'XC_TPSS': ['MGGA_X_TPSS','MGGA_C_TPSS'],
+
+            '46':['GGA_X_HTBS'],
+            'XC_HTBS': ['GGA_X_HTBS'], 
+
+            '47': ['HYB_GGA_XC_B3LYP'],
+            'XC_B3LYP': ['HYB_GGA_XC_B3LYP'],
+
+
+            #        51: ['-'],
+            #        EX_SLDA:
+            #        VX_SLDA:
+
+            #        52: ['-'],
+            #        EX_SPBE: 
+            #        VX_SPBE:
+
+            #        53: ['-'],
+            #        EX_SWC: 
+            #        VX_SWC:
+
+            #        54: ['-'],
+            #        EX_SPBESOL: 
+            #        VX_SPBESOL:
+
+            #        55: ['-'],
+            #        EX_SB88:
+            #        VX_SB88:
+
+            '6': ['HF_X'],
+            'EX_LDA': ['HF_X'],
+            'VX_LDA': ['HF_X']
+        }
+
+        # Push the functional string into the backend
+        xc_map_legend = xc_map_legend.get(xc_index[0])
+        if not xc_map_legend:
+            raise Exception("Unhandled xc functional %s found" % xc_index)
+
+
+        for xc_name in xc_map_legend:
+            #  for xc_name in xc_map_legend[xc_index]:
+            s = backend.openSection("section_XC_functionals")
+            backend.addValue("XC_functional_name", xc_name)
+            backend.closeSection("section_XC_functionals", s)
 
 # description of the input
 def buildIn0Matchers():
@@ -119,7 +119,7 @@ def buildIn0Matchers():
         name = 'root',
         weak = True,
         startReStr = "",
-        sections = ["section_run", "section_method", "section_XC_functionals"],
+        sections = ["section_run", "section_method"],
         subMatchers = [
             #        SM(name = 'systemName',
             #          startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),