diff --git a/parser/parser-elk/parser_elk.py b/parser/parser-elk/parser_elk.py index 39afba92ea784e2605bba6cb19d99d45592351c5..7d2e1dc0b9786dee7d460b20c8a8e5bb4df22c4b 100644 --- a/parser/parser-elk/parser_elk.py +++ b/parser/parser-elk/parser_elk.py @@ -85,8 +85,10 @@ class ElkContext(object): eigvalGIndex = backend.openSection("section_eigenvalues") with open(eigvalFile) as g: eigvalKpoint=[] - eigvalVal=[[],[]] - eigvalOcc=[[],[]] + eigvalVal=[] + eigvalOcc=[] +# eigvalVal=[[],[]] +# eigvalOcc=[[],[]] fromH = unit_conversion.convert_unit_function("hartree", "J") while 1: s = g.readline() @@ -97,10 +99,12 @@ class ElkContext(object): if len(s) < 20: continue elif len(s) > 50: - eigvalVal[0].append([]) - eigvalVal[1].append([]) - eigvalOcc[0].append([]) - eigvalOcc[1].append([]) + eigvalVal.append([]) + eigvalOcc.append([]) +# eigvalVal[0].append([]) +# eigvalVal[1].append([]) +# eigvalOcc[0].append([]) +# eigvalOcc[1].append([]) eigvalKpoint.append(list(map(float, s.split()[1:4]))) # print ("eigvalKpoint= ", eigvalKpoint) else: @@ -109,10 +113,12 @@ class ElkContext(object): continue else: n, e, occ = s.split() - eigvalVal[0][-1].append(int(n)) - eigvalVal[1][-1].append(fromH(float(e))) - eigvalOcc[0][-1].append(int(n)) - eigvalOcc[1][-1].append(float(occ)) + eigvalVal[-1].append(fromH(float(e))) + eigvalOcc[-1].append(float(occ)) +# eigvalVal[0][-1].append(int(n)) +# eigvalVal[1][-1].append(fromH(float(e))) +# eigvalOcc[0][-1].append(int(n)) +# eigvalOcc[1][-1].append(float(occ)) # print ("eigvalOcc= ", eigvalOcc) backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint)) backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal))