diff --git a/parser/parser-castep/CastepParser.py b/parser/parser-castep/CastepParser.py
index 089b9dddc1cc1ec956e654ba2b5be872b520394e..ddb78f243895867e60b87a40d74832cdcef4ed47 100644
--- a/parser/parser-castep/CastepParser.py
+++ b/parser/parser-castep/CastepParser.py
@@ -256,12 +256,12 @@ class CastepParserContext(object):
" Koelling-Harmon": "scalar_relativistic"
}
self.relativistic = []
-
- for name in relativistic_names:
- match = relativistic_map.get(name)
- if match:
- self.relativistic.append(match)
- self.relativistic = "_".join(sorted(self.relativistic))
+ if relativistic_names:
+ for name in relativistic_names:
+ match = relativistic_map.get(name)
+ if match:
+ self.relativistic.append(match)
+ self.relativistic = "_".join(sorted(self.relativistic))
# Here we add info about the XC functional and relativistic treatment
def onClose_x_castep_section_geom_optimisation_method(self, backend, gIndex, section):
@@ -288,43 +288,75 @@ class CastepParserContext(object):
pass
#backend.addValue('van_der_Waals_method',self.dispersion)
-
- if self.functional_weight is not None:
- self.func_and_weight = []
- for i in range(len(self.functional_types)):
- self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
- backend.openSection('section_XC_functionals')
- backend.addValue('XC_functional_name', self.functionals[i])
- backend.addValue('XC_functional_weight', self.functional_weight[i])
- backend.closeSection('section_XC_functionals',gIndex+i)
- # Push the functional string into the backend
- # Push the relativistic treatment string into the backend
- backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
- backend.addValue('relativity_method', self.relativistic)
- #if self.functional_weight = 0
- if self.dispersion is not None:
- backend.addValue('XC_method_current', ("_".join(sorted(self.func_total)))+'_'+self.dispersion+'_'+self.relativistic)
+ if self.relativistic:
+ if self.functional_weight is not None:
+ self.func_and_weight = []
+ for i in range(len(self.functional_types)):
+ self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
+ backend.openSection('section_XC_functionals')
+ backend.addValue('XC_functional_name', self.functionals[i])
+ backend.addValue('XC_functional_weight', self.functional_weight[i])
+ backend.closeSection('section_XC_functionals',gIndex+i)
+ # Push the functional string into the backend
+ # Push the relativistic treatment string into the backend
+ backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
+ backend.addValue('relativity_method', self.relativistic)
+ #if self.functional_weight = 0
+ if self.dispersion is not None:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.func_total)))+'_'+self.dispersion+'_'+self.relativistic)
+ else:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.func_total)))+'_'+self.relativistic)
else:
- backend.addValue('XC_method_current', ("_".join(sorted(self.func_total)))+'_'+self.relativistic)
- else:
- for i in range(len(self.functionals)):
- # self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
- backend.openSection('section_XC_functionals')
- backend.addValue('XC_functional_name', self.functionals[i])
- # backend.addValue('XC_functional_weight', self.functional_weight[i])
- backend.closeSection('section_XC_functionals',gIndex+i)
- backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
- backend.addValue('relativity_method', self.relativistic)
- if self.dispersion is not None:
- print('ciao')
- # backend.addValue('XC_method_current', ("_".join(sorted(self.functionals)))+'_'+self.dispersion+'_'+self.relativistic)
+ for i in range(len(self.functionals)):
+ # self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
+ backend.openSection('section_XC_functionals')
+ backend.addValue('XC_functional_name', self.functionals[i])
+ # backend.addValue('XC_functional_weight', self.functional_weight[i])
+ backend.closeSection('section_XC_functionals',gIndex+i)
+ backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
+ backend.addValue('relativity_method', self.relativistic)
+ if self.dispersion is not None:
+
+ backend.addValue('XC_method_current', ("_".join(sorted(self.functionals)))+'_'+self.dispersion+'_'+self.relativistic)
+ else:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.functionals)))+'_'+self.relativistic)
+
+
+ else:
+ if self.functional_weight is not None:
+ self.func_and_weight = []
+ for i in range(len(self.functional_types)):
+ self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
+ backend.openSection('section_XC_functionals')
+ backend.addValue('XC_functional_name', self.functionals[i])
+ backend.addValue('XC_functional_weight', self.functional_weight[i])
+ backend.closeSection('section_XC_functionals',gIndex+i)
+ # Push the functional string into the backend
+ # Push the relativistic treatment string into the backend
+ backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
+
+ #if self.functional_weight = 0
+ if self.dispersion is not None:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.func_total)))+'_'+self.dispersion)
+ else:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.func_total))))
else:
- backend.addValue('XC_method_current', ("_".join(sorted(self.functionals)))+'_'+self.relativistic)
-
+ for i in range(len(self.functionals)):
+ # self.func_total.append(self.functionals[i]+'_'+self.functional_weight[i])
+ backend.openSection('section_XC_functionals')
+ backend.addValue('XC_functional_name', self.functionals[i])
+ # backend.addValue('XC_functional_weight', self.functional_weight[i])
+ backend.closeSection('section_XC_functionals',gIndex+i)
+ backend.addValue('XC_functional', "_".join(sorted(self.functionals)))
+
+ if self.dispersion is not None:
+
+ backend.addValue('XC_method_current', ("_".join(sorted(self.functionals)))+'_'+self.dispersion)
+ else:
+ backend.addValue('XC_method_current', ("_".join(sorted(self.functionals))))
+
if self.n_spin_channels:
backend.addValue('number_of_spin_channels', self.n_spin_channels[0])
-
-
# Here we add basis set name and kind for the plane wave code
@@ -1560,7 +1592,7 @@ def build_CastepMainFileSimpleMatcher():
SM(r"\%\'TS\'\/PBE structure energy corr.\s*\=\s*(?P<x_castep_structure_energy_corr__eV>[-+0-9.eEdD]*)"),
SM(r"\%\'TS\'\/PBE image interaction corr.\s*\=\s*(?P<x_castep_PBC_image_inter_corr__eV>[-+0-9.eEdD]*)"),
SM(r"\%\'TS\'\/PBE total energy correction\s*\=\s*(?P<x_castep_total_energy_correction__eV>[-+0-9.eEdD]*)"),
- SM(r"\%\'TS\'\/PBE correction \|F\|max\s*\=\s*(?P<x_castep_total_fmax_correction>[-+0-9.eEdD]*)"),
+ SM(r"\%\'TS\'\/PBE correction \|F\|max\s*\=\s*(?P<x_castep_total_fmax_correction__eV>[-+0-9.eEdD]*)"),
SM(r"Dispersion corrected final energy\*\,\sEcor\s*\=\s*(?P<x_castep_total_dispersion_corrected_energy__eV>[-+0-9.eEdD]*)"),
SM(r"Dispersion corrected final free energy\*\,\s(Ecor\-TS)\s\=\s*(?P<x_castep_total_dispersion_corrected_free_energy__eV>[-+0-9.eEdD]*)"),
SM(r"NB dispersion corrected est\. 0K energy\*\(E\-0\.5TS\)\s\= *(?P<x_castep_disp_corrected_energy_total_T0__eV>[-+0-9.eEdD]*)"),