From 8d6b2d163a7eab3e4447bf8df82cb82b22e2db03 Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Thu, 29 Jun 2017 14:28:51 +0200
Subject: [PATCH] GW boron version fixed
---
parser/parser-exciting/exciting_parser_gw.py | 14 ++++++++++++--
parser/parser-exciting/parser_exciting.py | 10 +++++++++-
2 files changed, 21 insertions(+), 3 deletions(-)
diff --git a/parser/parser-exciting/exciting_parser_gw.py b/parser/parser-exciting/exciting_parser_gw.py
index 1891201..750133c 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 66775b9..f8c03df 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(
--
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