corrected bug in BS

parser/parser-exciting/exciting_parser_bandstructure.py

@@ -40,7 +40,11 @@ class BandHandler(xml.sax.handler.ContentHandler):
             self.distance[-1].append(float(attrs.getValue('distance')))
         elif name == "vertex" and self.inBand:
             self.vertexCoord.append(attrs.getValue("coord"))
-            self.vertexLabels.append(attrs.getValue("label"))
+            label = attrs.getValue("label")
+            if label == "GAMMA":
+                self.vertexLabels.append('\u0393')
+            else:
+                self.vertexLabels.append(label)
             self.vertexDist.append(attrs.getValue("distance"))
 
     def endElement(self, name):
@@ -101,13 +105,15 @@ class BandHandler(xml.sax.handler.ContentHandler):
             numkPointsPerSemIncr.append(0)
 
             for i in range(0,vertexNum-1):
+                print("i=",i)
                 numkPointsPerSegm = len(kBandSegm[i])
+                print("numkPointsPerSegm=",numkPointsPerSegm)
                 numkPointsPerSegmL.append(numkPointsPerSegm)
                 numkPointsPerSemIncr.append(numkPointsPerSemIncr[-1]+numkPointsPerSegmL[-1])
-                step[i].append((float(coordinate[i+1][0])-float(coordinate[i][0]))/numkPointsPerSegm)
-                step[i].append((float(coordinate[i+1][1])-float(coordinate[i][1]))/numkPointsPerSegm)
-                step[i].append((float(coordinate[i+1][2])-float(coordinate[i][2]))/numkPointsPerSegm)
-                for j in range(0,numkPointsPerSegm+1):
+                step[i].append((float(coordinate[i+1][0])-float(coordinate[i][0]))/(numkPointsPerSegm-1))
+                step[i].append((float(coordinate[i+1][1])-float(coordinate[i][1]))/(numkPointsPerSegm-1))
+                step[i].append((float(coordinate[i+1][2])-float(coordinate[i][2]))/(numkPointsPerSegm-1))
+                for j in range(0,numkPointsPerSegm):
                     bandKpoints[i].append([])
                     for k in range(0,3):
                         bandKpoints[i][j].append(float(coordinate[i][k])+j*step[i][k])
@@ -153,6 +159,10 @@ class BandHandler(xml.sax.handler.ContentHandler):
                             bandEnergiesBE[i][1][k].append(self.bandEnergies[1][j][i][k])
 #                            bandEnergiesBE[i][0][k].append(self.bandEnergies[0][i][j][k])
 #                            bandEnergiesBE[i][1][k].append(self.bandEnergies[1][i][j][k])
+                   print("i=",i)
+                   print("len(bandKpoints[i])=",len(bandKpoints[i]))
+                   print("numkPointsPerSegmL[i]=",numkPointsPerSegmL[i])
+                   print("len(bandEnergiesBE[i])=",len(bandEnergiesBE[i][0]),len(bandEnergiesBE[i][1]))
                    self.backend.addValue("band_k_points",bandKpoints[i])
                    self.backend.addValue("band_segm_start_end",self.vertexCoord[i:i+2])
                    self.backend.addValue("number_of_k_points_per_segment",numkPointsPerSegmL[i])
@@ -176,6 +186,10 @@ class BandHandler(xml.sax.handler.ContentHandler):
                             bandEnergiesBE[i][1][k].append(self.bandEnergies[1][j][i][k])
 #                            bandEnergiesBE[i][0][k].append(self.bandEnergies[0][i][j][k])
 #                            bandEnergiesBE[i][1][k].append(self.bandEnergies[1][i][j][k])
+#                   print("i=",i)
+#                   print("bandKpoints[i]=",bandKpoints[i])
+#                   print("numkPointsPerSegmL[i]=",numkPointsPerSegmL[i])
+#                   print("len(bandEnergiesBE[i])=",len(bandEnergiesBE[i]))
                    self.backend.addValue("band_k_points",bandKpoints[i])
                    self.backend.addValue("band_segm_start_end",self.vertexCoord[i:i+2])
                    self.backend.addValue("number_of_k_points_per_segment",numkPointsPerSegmL[i])

parser/parser-exciting/exciting_parser_dos.py

 import xml.sax
 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
 
 class DosHandler(xml.sax.handler.ContentHandler):
     def __init__(self, backend, spinTreat):
@@ -31,6 +33,7 @@ class DosHandler(xml.sax.handler.ContentHandler):
 #        self.dosProjSectionGIndex = -1
 
     def startElement(self, name, attrs):
+        ev_per_joule = convert_unit(1, "eV", "J")
         if name == "totaldos":
             self.dosSectionGIndex = self.backend.openSection("section_dos")
             self.inDos = True
@@ -45,10 +48,10 @@ class DosHandler(xml.sax.handler.ContentHandler):
         elif name == "point":
             if self.inDos:
                 self.totDos.append(float(attrs.getValue('dos')))
-                self.energy.append(float(attrs.getValue('e')))
+                self.energy.append(ev_per_joule*float(attrs.getValue('e')))
             elif self.inDosProj:
                 self.dosProj.append(float(attrs.getValue('dos')))
-                self.energy.append(float(attrs.getValue('e')))
+                self.energy.append(ev_per_joule*float(attrs.getValue('e')))
         elif name == "diagram": 
             if not self.speciesrn: pass
             elif self.speciesrn [-1] == 1 and self.atom[-1] == 1:
@@ -95,6 +98,7 @@ 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")
         if name == 'totaldos':
             self.inDos = False
             if not self.spinTreat: