added conversion for eigenvalues

parser/parser-exciting/parser_exciting.py

@@ -4,6 +4,7 @@ import numpy as np
 from nomadcore.simple_parser import SimpleMatcher as SM, mainFunction
 from nomadcore.local_meta_info import loadJsonFile, InfoKindEl
 from nomadcore.caching_backend import CachingLevel
+from nomadcore.unit_conversion import unit_conversion
 import os, sys, json, exciting_parser_dos,exciting_parser_bandstructure
 
 class ExcitingParserContext(object):
@@ -53,12 +54,44 @@ class ExcitingParserContext(object):
     dirPath = os.path.dirname(self.parser.fIn.name)
     dosFile = os.path.join(dirPath, "dos.xml")
     bandFile = os.path.join(dirPath, "bandstructure.xml")
+    eigvalFile = os.path.join(dirPath, "EIGVAL.OUT")
     if os.path.exists(dosFile):
       with open(dosFile) as f:
         exciting_parser_dos.parseDos(f, backend)
     if os.path.exists(bandFile):
       with open(bandFile) as g:
         exciting_parser_bandstructure.parseBand(g, backend)
+    if os.path.exists(eigvalFile):
+      eigvalGIndex = backend.openSection("section_eigenvalues")
+      with open(eigvalFile) as g:
+          eigvalKpoint=[]
+          eigvalVal=[[],[]]
+          eigvalOcc=[]
+          fromH = unit_conversion.convert_unit_function("hartree", "J")
+          while 1:
+            s = g.readline()
+            if not s: break
+            s = s.strip()
+#            print ("s= ", s)
+#            print ("len(s)= ", len(s))
+            if len(s) < 20:
+              continue
+            elif len(s) > 50:
+              eigvalVal[0].append([])
+              eigvalVal[1].append([])
+              eigvalKpoint.append(list(map(float, s.split()[1:4])))
+#              print ("eigvalKpoint= ", eigvalKpoint)
+            else:
+              try: int(s[0])
+              except ValueError:
+                continue
+              else:
+                n, e, occ = s.split()
+                eigvalVal[0][-1].append(int(n))
+                eigvalVal[1][-1].append(fromH(float(e)))
+#                print ("eigvalVal= ", eigvalVal)
+          backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint))
+          backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal))
 
   def onClose_section_system(self, backend, gIndex, section):
     backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True]))