Commit 86900ec2 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

fixed bug due to unofficial GW version

parent d8f000c1
...@@ -110,7 +110,8 @@ class GWContext(object): ...@@ -110,7 +110,8 @@ class GWContext(object):
Sc[i].append([]) Sc[i].append([])
qpE[i].append([]) qpE[i].append([])
Znk[i].append([]) Znk[i].append([])
x,y,z,weight = float(s.split()[3]),float(s.split()[4]),float(s.split()[5]),float(s.split()[6]) # x,y,z,weight = float(s.split()[3]),float(s.split()[4]),float(s.split()[5]),float(s.split()[6])
x,y,z = float(s.split()[3]),float(s.split()[4]),float(s.split()[5])
qpGWKpoint[-1].append(x) qpGWKpoint[-1].append(x)
qpGWKpoint[-1].append(y) qpGWKpoint[-1].append(y)
qpGWKpoint[-1].append(z) qpGWKpoint[-1].append(z)
......
...@@ -127,7 +127,8 @@ class ExcitingParserContext(object): ...@@ -127,7 +127,8 @@ class ExcitingParserContext(object):
bandFile = os.path.join(dirPath, "bandstructure.xml") bandFile = os.path.join(dirPath, "bandstructure.xml")
fermiSurfFile = os.path.join(dirPath, "FERMISURF.bxsf") fermiSurfFile = os.path.join(dirPath, "FERMISURF.bxsf")
# inputFile = os.path.join(dirPath, "input.xml") # inputFile = os.path.join(dirPath, "input.xml")
gwFile = os.path.join(dirPath, "GW_INFO.OUT") gw_File = os.path.join(dirPath, "GW_INFO.OUT")
gwFile = os.path.join(dirPath, "GWINFO.OUT")
eigvalFile = os.path.join(dirPath, "EIGVAL.OUT") eigvalFile = os.path.join(dirPath, "EIGVAL.OUT")
# if os.path.exists(inputFile): # if os.path.exists(inputFile):
...@@ -139,7 +140,7 @@ class ExcitingParserContext(object): ...@@ -139,7 +140,7 @@ class ExcitingParserContext(object):
if os.path.exists(bandFile): if os.path.exists(bandFile):
with open(bandFile) as g: with open(bandFile) as g:
exciting_parser_bandstructure.parseBand(g, backend, self.spinTreat) exciting_parser_bandstructure.parseBand(g, backend, self.spinTreat)
if os.path.exists(gwFile): if os.path.exists(gwFile) or os.path.exists(gw_File):
# with open(gwFile) as f: # with open(gwFile) as f:
backend.addValue('electronic_structure_method', "G0W0") backend.addValue('electronic_structure_method', "G0W0")
# exciting_parser_gw.parseGW(f, backend, self.spinTreat) # exciting_parser_gw.parseGW(f, backend, self.spinTreat)
......
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