Commit 3d35f1f3 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added eigval to backend

parent f790bffa
Pipeline #6881 passed with stage
in 3 minutes and 18 seconds
...@@ -70,15 +70,12 @@ class ElkContext(object): ...@@ -70,15 +70,12 @@ class ElkContext(object):
eigvalVal=[[],[]] eigvalVal=[[],[]]
eigvalOcc=[] eigvalOcc=[]
fromH = unit_conversion.convert_unit_function("hartree", "J") fromH = unit_conversion.convert_unit_function("hartree", "J")
i = 0
while 1: while 1:
i += 1
print ("i= ", i)
s = g.readline() s = g.readline()
if not s: break if not s: break
s = s.strip() s = s.strip()
# print ("s= ", s) # print ("s= ", s)
print ("len(s)= ", len(s)) # print ("len(s)= ", len(s))
if len(s) < 20: if len(s) < 20:
continue continue
elif len(s) > 50: elif len(s) > 50:
...@@ -94,8 +91,9 @@ class ElkContext(object): ...@@ -94,8 +91,9 @@ 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(float(e)) eigvalVal[1][-1].append(float(e))
print ("eigvalVal= ", eigvalVal) # print ("eigvalVal= ", eigvalVal)
backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint)) backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint))
backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal))
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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