Commit 34960c29 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added eigvalOcc

parent f28469bb
Pipeline #6885 passed with stage
in 3 minutes and 31 seconds
...@@ -68,7 +68,7 @@ class ElkContext(object): ...@@ -68,7 +68,7 @@ class ElkContext(object):
with open(eigvalFile) as g: with open(eigvalFile) as g:
eigvalKpoint=[] eigvalKpoint=[]
eigvalVal=[[],[]] eigvalVal=[[],[]]
eigvalOcc=[] eigvalOcc=[[],[]]
fromH = unit_conversion.convert_unit_function("hartree", "J") fromH = unit_conversion.convert_unit_function("hartree", "J")
while 1: while 1:
s = g.readline() s = g.readline()
...@@ -81,6 +81,8 @@ class ElkContext(object): ...@@ -81,6 +81,8 @@ class ElkContext(object):
elif len(s) > 50: elif len(s) > 50:
eigvalVal[0].append([]) eigvalVal[0].append([])
eigvalVal[1].append([]) eigvalVal[1].append([])
eigvalOcc[0].append([])
eigvalOcc[1].append([])
eigvalKpoint.append(list(map(float, s.split()[1:4]))) eigvalKpoint.append(list(map(float, s.split()[1:4])))
# print ("eigvalKpoint= ", eigvalKpoint) # print ("eigvalKpoint= ", eigvalKpoint)
else: else:
...@@ -91,9 +93,12 @@ class ElkContext(object): ...@@ -91,9 +93,12 @@ class ElkContext(object):
n, e, occ = s.split() n, e, occ = s.split()
eigvalVal[0][-1].append(int(n)) eigvalVal[0][-1].append(int(n))
eigvalVal[1][-1].append(fromH(float(e))) eigvalVal[1][-1].append(fromH(float(e)))
# print ("eigvalVal= ", eigvalVal) 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_kpoints", np.asarray(eigvalKpoint))
backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal)) backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal))
backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOcc))
def onClose_section_system(self, backend, gIndex, section): def onClose_section_system(self, backend, gIndex, section):
backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True])) backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))
......
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