fixed small bug in bandstructure and GW

parser/parser-exciting/exciting_parser_bandstructure.py

@@ -21,7 +21,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
     def endDocument(self):
             self.inBand = False
             self.backend.closeSection("section_k_band",self.bandSectionGIndex)
-            self.backend.closeSection("section_k_band_segment",self.normBandSectionGIndex)
+#            self.backend.closeSection("section_k_band_segment",self.normBandSectionGIndex)
             self.bandSectionGIndex = -1
             self.normBandSectionGIndex = -1
 
@@ -29,7 +29,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
         if name == "bandstructure":
             self.bandSectionGIndex = self.backend.openSection("section_k_band")
             self.backend.addValue("band_structure_kind","electronic")
-            self.normBandSectionGIndex = self.backend.openSection("section_k_band_segment")
+#            self.normBandSectionGIndex = self.backend.openSection("section_k_band_segment")
             self.inBand = True
         elif name == "band":
             self.energy.append([])
@@ -146,6 +146,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
                         self.bandEnergies[0][i].append(self.energySpin[0][i][numkPointsPerSemIncr[j]:numkPointsPerSemIncr[j+1]])
                         self.bandEnergies[1][i].append(self.energySpin[1][i][numkPointsPerSemIncr[j]:numkPointsPerSemIncr[j+1]])
                 for i in range (0,vertexNum-1):
+                   self.normBandSectionGIndex = self.backend.openSection("section_k_band_segment")
                    for j in range(0,bands):
                        for k in range(0,numkPointsPerSegmL[i]):
                             bandEnergiesBE[i][0][k].append(self.bandEnergies[0][j][i][k])
@@ -157,6 +158,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
                    self.backend.addValue("number_of_k_points_per_segment",numkPointsPerSegmL[i])
                    self.backend.addValue("band_segm_labels",self.vertexLabels[i:i+2])
                    self.backend.addValue("band_energies",bandEnergiesBE[i])
+                   self.backend.closeSection("section_k_band_segment",self.normBandSectionGIndex)
             else: #### check for spin polarized!!!!
                 self.energySpin[0] = self.energy[0:bands2]
                 self.energySpin[1] = self.energy[bands2:bands]
@@ -167,6 +169,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
                         self.bandEnergies[0][i].append(self.energySpin[0][i][numkPointsPerSemIncr[j]:numkPointsPerSemIncr[j+1]])
                         self.bandEnergies[1][i].append(self.energySpin[1][i][numkPointsPerSemIncr[j]:numkPointsPerSemIncr[j+1]])
                 for i in range (0,vertexNum-1):
+                   self.normBandSectionGIndex = self.backend.openSection("section_k_band_segment")
                    for j in range(0,bands):
                        for k in range(0,numkPointsPerSegmL[i]):
                             bandEnergiesBE[i][0][k].append(self.bandEnergies[0][j][i][k])
@@ -178,6 +181,7 @@ class BandHandler(xml.sax.handler.ContentHandler):
                    self.backend.addValue("number_of_k_points_per_segment",numkPointsPerSegmL[i])
                    self.backend.addValue("band_segm_labels",self.vertexLabels[i:i+2])
                    self.backend.addValue("band_energies",bandEnergiesBE[i])
+                   self.backend.closeSection("section_k_band_segment",self.normBandSectionGIndex)
 
     def startElementNS(self, name, qname, attrs):
         attrDict={}

parser/parser-exciting/exciting_parser_gw.py

@@ -39,6 +39,7 @@ class GWContext(object):
         bandGWFile = os.path.join(dirPath, "bandstructure-qp.dat")
         vertexGWFile = os.path.join(dirPath, "BANDLINES.OUT")
         vertexLabGWFile = os.path.join(dirPath, "bandstructure.xml")
+        selfCorGWFile = os.path.join(dirPath, "SELFC.DAT")
 
         if os.path.exists(vertexGWFile):
             with open(vertexGWFile) as g:
@@ -63,7 +64,19 @@ class GWContext(object):
                     if s[0] == "<vertex":
                         f = s[4].split("\"")
                         self.vertexLabels.append(f[1])
-            
+
+        if os.path.exists(selfCorGWFile):
+            selfGWGIndex = backend.openSection("x_exciting_section_GW_self_energy")
+            with open(selfCorGWFile) as g:
+                while 1:
+                    s = g.readline()
+                    if not s: break
+                    s = s.strip()
+
+
+
+            backend.closeSection("x_exciting_section_GW_self_energy",selfGWGIndex)
+
         if os.path.exists(eigvalGWFile):
             eigvalGWGIndex = backend.openSection("x_exciting_section_GW_qp_eigenvalues")
             with open(eigvalGWFile) as g:
@@ -144,7 +157,7 @@ class GWContext(object):
 
         if os.path.exists(bandGWFile):
             bandGWGIndex = backend.openSection("x_exciting_section_GW_k_band")
-            bandGWSegmGIndex = backend.openSection("x_exciting_section_GW_k_band_segment")
+#            bandGWSegmGIndex = backend.openSection("x_exciting_section_GW_k_band_segment")
             fromH = unit_conversion.convert_unit_function("hartree", "J")
 
             with open(bandGWFile) as g:
@@ -234,9 +247,10 @@ class GWContext(object):
 
 #            print("bandGWBE=",bandGWBE)
             for i in range(0,len(Kindex)-1):
+                bandGWSegmGIndex = backend.openSection("x_exciting_section_GW_k_band_segment")
                 backend.addValue("x_exciting_GW_band_energies", bandGWBE[i])
+                backend.closeSection("x_exciting_section_GW_k_band_segment",bandGWSegmGIndex)
 
-            backend.closeSection("x_exciting_section_GW_k_band_segment",bandGWSegmGIndex)
             backend.closeSection("x_exciting_section_GW_k_band",bandGWGIndex)
 #            backend.closeSection("x_exciting_section_GW_k_band_segment",bandGWSegmGIndex)
 
@@ -245,7 +259,7 @@ def buildGWMatchers():
     name = 'root',
     weak = True,
     startReStr = "\*\s*GW input parameters\s*\*",
-        sections = ["x_exciting_section_GW_method", "x_exciting_section_GW"],
+        sections = ["x_exciting_section_GW", "x_exciting_section_GW_method"],
     subMatchers = [
 #        SM(name = 'GWinput',
 #          startReStr = r"(?P<x_wien2k_system_nameIn>.*)"),