fixed bug in DOS energies units

parser/parser-exciting/exciting_parser_dos.py

@@ -3,6 +3,7 @@ import logging
 import numpy as np
 from nomadcore.unit_conversion.unit_conversion import convert_unit_function
 from nomadcore.unit_conversion.unit_conversion import convert_unit
+from nomadcore.unit_conversion import unit_conversion
 
 class DosHandler(xml.sax.handler.ContentHandler):
     def __init__(self, backend, spinTreat):
@@ -33,7 +34,8 @@ class DosHandler(xml.sax.handler.ContentHandler):
 #        self.dosProjSectionGIndex = -1
 
     def startElement(self, name, attrs):
-        ev_per_joule = convert_unit(1, "eV", "J")
+        fromH = unit_conversion.convert_unit_function("hartree", "J")
+#        ev_per_joule = convert_unit(1, "eV", "J")
         if name == "totaldos":
             self.dosSectionGIndex = self.backend.openSection("section_dos")
             self.inDos = True
@@ -48,10 +50,12 @@ class DosHandler(xml.sax.handler.ContentHandler):
         elif name == "point":
             if self.inDos:
                 self.totDos.append(float(attrs.getValue('dos')))
-                self.energy.append(ev_per_joule*float(attrs.getValue('e')))
+#                self.energy.append(float(attrs.getValue('e')))
+                self.energy.append(fromH(float(attrs.getValue('e'))))
             elif self.inDosProj:
                 self.dosProj.append(float(attrs.getValue('dos')))
-                self.energy.append(ev_per_joule*float(attrs.getValue('e')))
+#                self.energy.append(float(attrs.getValue('e')))
+                self.energy.append(fromH(float(attrs.getValue('e'))))
         elif name == "diagram": 
             if not self.speciesrn: pass
             elif self.speciesrn [-1] == 1 and self.atom[-1] == 1:
@@ -98,7 +102,7 @@ class DosHandler(xml.sax.handler.ContentHandler):
 #        print("self.dosProjSpin=",len(self.dosProjSpin))
 #        print("self.dosProjDummy2=",len(self.dosProjDummy2))
     def endElement(self, name):
-        ev_per_joule = convert_unit(1, "eV", "J")
+#        ev_per_joule = convert_unit(1, "eV", "J")
         if name == 'totaldos':
             self.inDos = False
             if not self.spinTreat:

parser/parser-exciting/exciting_parser_gw.py

@@ -147,6 +147,7 @@ class GWContext(object):
 
         if os.path.exists(dosGWFile):
             dosGWGIndex = backend.openSection("x_exciting_section_GW_dos")
+            fromH = unit_conversion.convert_unit_function("hartree", "J")
             with open(dosGWFile) as g:
                 dosValues = [[],[]]
                 dosEnergies = []
@@ -155,7 +156,8 @@ class GWContext(object):
                     if not s: break
                     s = s.strip()
                     s = s.split()
-                    ene, value = float(s[0]), float(s[1])
+                    ene, value = fromH(float(s[0])), float(s[1])
+#                    ene, value = float(s[0]), float(s[1])
                     dosEnergies.append(ene)
                     if not self.spinTreat:
                         for i in range(0,2):