added eigvalOcc

parser/parser-elk/parser_elk.py

@@ -68,7 +68,7 @@ class ElkContext(object):
         with open(eigvalFile) as g:
             eigvalKpoint=[]
             eigvalVal=[[],[]]
-            eigvalOcc=[]
+            eigvalOcc=[[],[]]
             fromH = unit_conversion.convert_unit_function("hartree", "J")
             while 1:
               s = g.readline()
@@ -81,6 +81,8 @@ class ElkContext(object):
               elif len(s) > 50:
                 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:
@@ -91,9 +93,12 @@ class ElkContext(object):
                   n, e, occ = s.split()
                   eigvalVal[0][-1].append(int(n))
                   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_values", np.asarray(eigvalVal))
+            backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOcc))
 
     def onClose_section_system(self, backend, gIndex, section):
       backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))