diff --git a/parser/parser-elastic/parser_elastic.py b/parser/parser-elastic/parser_elastic.py index e944920411c5819db43d389e75d03ca0a75d16c2..2d568de663a8aaa2ba48f6c55b2e40136582e9d1 100644 --- a/parser/parser-elastic/parser_elastic.py +++ b/parser/parser-elastic/parser_elastic.py @@ -63,8 +63,8 @@ class SampleContext(object): def onClose_section_method(self, backend, gIndex, section): ha_per_joule = convert_unit(1, "hartree", "J") -# giga = 10**9 - giga = 1.0 + giga = 10**9 +# giga = 1.0 # SGN = int(section["x_elastic_space_group_number"][0]) # print("SGN=",SGN) elCode = section['x_elastic_code'] @@ -330,7 +330,7 @@ class SampleContext(object): CrossVal_eta_tot[-1].append([]) elif len(s) >= 20 and s.split()[0] != '#': CrossVal_eta, CrossVal_values = s.split() - CrossVal_val_tot[-1][-1].append(float(CrossVal_values)) + CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) f.close() else: @@ -345,8 +345,8 @@ class SampleContext(object): CrossVal_eta_tot[-1].append([]) elif len(s) >= 20 and s.split()[0] != '#': CrossVal_eta, CrossVal_values = s.split() - CrossVal_val_tot[-1][-1].append(float(CrossVal_values)) - CrossVal_val_tot[-1][-1].append(float(CrossVal_values)) + CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) + CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) f.close() CrossVal6_val.append(CrossVal_val_tot[i-1][0]) CrossVal4_val.append(CrossVal_val_tot[i-1][1])