diff --git a/parser/parser-exciting/exciting_parser_gw.py b/parser/parser-exciting/exciting_parser_gw.py index 1891201163b9824198aac57637e3a4abeb3edd5b..750133c9581dc77b2a391a88ee95d5a6c2c198e1 100644 --- a/parser/parser-exciting/exciting_parser_gw.py +++ b/parser/parser-exciting/exciting_parser_gw.py @@ -34,7 +34,13 @@ class GWContext(object): def onClose_x_exciting_section_GW_method(self, backend, gIndex, section): dirPath = os.path.dirname(self.parser.fIn.name) - eigvalGWFile = os.path.join(dirPath, "EVALQP.DAT") + if os.access(os.path.join(dirPath, "EVALQP.DAT"), os.F_OK): + eigvalGWFile = os.path.join(dirPath, "EVALQP.DAT") + elif os.access(os.path.join(dirPath, "EVALQP.TXT"), os.F_OK): + eigvalGWFile = os.path.join(dirPath, "EVALQP.TXT") + else: + pass +# eigvalGWFile = os.path.join(dirPath, "EVALQP.DAT") dosGWFile = os.path.join(dirPath, "TDOS-QP.OUT") bandCarbGWFile = os.path.join(dirPath, "bandstructure-qp.dat") bandBorGWFile = os.path.join(dirPath, "BAND-QP.OUT") @@ -82,6 +88,7 @@ class GWContext(object): if os.path.exists(eigvalGWFile): eigvalGWGIndex = backend.openSection("x_exciting_section_GW_qp_eigenvalues") with open(eigvalGWFile) as g: +# print("ggggggggggg=",g) qpGWKpoint=[] Sx = [[],[]] Sc = [[],[]] @@ -252,6 +259,8 @@ class GWContext(object): # print("bandGWBE=",bandGWBE) for i in range(0,len(Kindex)-1): +# print("i=",i) +# print("len(bandGWBE[i])=",len(bandGWBE[i][0])) 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) @@ -260,6 +269,7 @@ class GWContext(object): # backend.closeSection("x_exciting_section_GW_k_band_segment",bandGWSegmGIndex) if os.path.exists(bandBorGWFile) and not os.path.exists(bandCarbGWFile): +# print("QUI???") bandGWGIndex = backend.openSection("x_exciting_section_GW_k_band") # bandGWSegmGIndex = backend.openSection("x_exciting_section_GW_k_band_segment") fromH = unit_conversion.convert_unit_function("hartree", "J") @@ -285,7 +295,7 @@ class GWContext(object): bandEnergies[i].append([]) kappa[i].append([]) dist1.append([]) -# print("dist1",dist1) +# print("bandEnergies[0]=",bandEnergies[0]) # if not dist1: # elif s[0] == "#": # for i in range(0,2): diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py index 66775b9b88e4d8c5e8d062a019d5495ee89bac44..f8c03df177fb31fb2a1adca6940296d5ea6a95bf 100644 --- a/parser/parser-exciting/parser_exciting.py +++ b/parser/parser-exciting/parser_exciting.py @@ -58,7 +58,15 @@ class ExcitingParserContext(object): mainFile = self.parser.fIn.fIn.name dirPath = os.path.dirname(self.parser.fIn.name) - gwFile = os.path.join(dirPath, "GW_INFO.OUT") +# gwFile = os.path.join(dirPath, "GW_INFO.OUT") +### + if os.access(os.path.join(dirPath, "GW_INFO.OUT"), os.F_OK): + gwFile = os.path.join(dirPath, "GW_INFO.OUT") + elif os.access(os.path.join(dirPath, "GWINFO.OUT"), os.F_OK): + gwFile = os.path.join(dirPath, "GWINFO.OUT") + else: + pass +### if os.path.exists(gwFile): subSuperContext = exciting_parser_gw.GWContext() subParser = AncillaryParser(