fixed small bug in parser bandstructure

parser/parser-exciting/exciting_parser_bandstructure.py

@@ -52,14 +52,17 @@ class BandHandler(xml.sax.handler.ContentHandler):
             self.backend.addValue("x_exciting_band_vertex_coordinates", self.vertexCoord)
             self.backend.addValue("x_exciting_band_k_points",self.distance[-1])
             if not self.spinTreat:
+                self.energySpin[0] = self.energy[0:bands]
+                self.energySpin[1] = self.energy[0:bands]
                 self.backend.addValue("x_exciting_band_number_of_eigenvalues",bands)
-                self.backend.addArrayValues("x_exciting_band_energies",np.asarray([self.energy]))
+                self.backend.addValue("x_exciting_band_energies",self.energySpin)
+#                print("self.energySpin=",self.energySpin)
             else:
                 self.energySpin[0] = self.energy[0:bands2]
                 self.energySpin[1] = self.energy[bands2:bands]
                 self.backend.addValue("x_exciting_band_number_of_eigenvalues",bands2)
-                self.backend.addArrayValues("x_exciting_band_energies",np.asarray(self.energy))
-
+                self.backend.addValue("x_exciting_band_energies",self.energySpin)
+                
     def startElementNS(self, name, qname, attrs):
         attrDict={}
         for name in attrs.getNames():

parser/parser-exciting/parser_exciting.py

@@ -95,7 +95,7 @@ class ExcitingParserContext(object):
 #        exciting_parser_input.parseInput(f, backend)
     if os.path.exists(dosFile):
       with open(dosFile) as f:
-        exciting_parser_dos.parseDos(f, backend)
+        exciting_parser_dos.parseDos(f, backend, self.spinTreat)
     if os.path.exists(bandFile):
       with open(bandFile) as g:
         exciting_parser_bandstructure.parseBand(g, backend, self.spinTreat)
@@ -136,17 +136,27 @@ class ExcitingParserContext(object):
                 eigvalVal[-1].append(fromH(float(e)))
                 eigvalOcc[-1].append(float(occ))
           if not self.spinTreat:
-            backend.addArrayValues("eigenvalues_values", np.asarray([eigvalVal]))
-            backend.addArrayValues("eigenvalues_occupation", np.asarray([eigvalOcc]))
+            for i in range(0,nkpt):
+              eigvalValSpin[0].append(eigvalVal[i][0:nstsv])
+              eigvalOccSpin[0].append(eigvalOcc[i][0:nstsv])
+              eigvalValSpin[1].append(eigvalVal[i][0:nstsv])
+              eigvalOccSpin[1].append(eigvalOcc[i][0:nstsv])
+#            backend.addArrayValues("eigenvalues_values", np.asarray(eigvalValSpin))
+#            backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOccSpin))
+            backend.addValue("eigenvalues_values", eigvalValSpin)
+            backend.addValue("eigenvalues_occupation", eigvalOccSpin)
           else:
             for i in range(0,nkpt):
               eigvalValSpin[0].append(eigvalVal[i][0:nstsv2])
               eigvalOccSpin[0].append(eigvalOcc[i][0:nstsv2])
               eigvalValSpin[1].append(eigvalVal[i][nstsv2:nstsv])
               eigvalOccSpin[1].append(eigvalOcc[i][nstsv2:nstsv])
-            backend.addArrayValues("eigenvalues_values", np.asarray(eigvalValSpin))
-            backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOccSpin))
-          backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint))
+            backend.addValue("eigenvalues_values", eigvalValSpin)
+            backend.addValue("eigenvalues_occupation", eigvalOccSpin)
+          backend.addValue("eigenvalues_kpoints", eigvalKpoint)
+#            backend.addArrayValues("eigenvalues_values", np.asarray(eigvalValSpin))
+#            backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOccSpin))
+#          backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint))
           backend.closeSection("section_eigenvalues",eigvalGIndex)
 
 ##########################Parsing Fermi surface##################