LCPQ/resultsFile
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Fixed bug for spherical AOs

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This commit is contained in:
Anthony Scemama 2021-12-17 17:43:32 +01:00
parent f310b2a29b
commit 427514e36e
2 changed files with 4 additions and 1 deletions
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3
resultsFile/Modules/gaussianFile.py
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@ -566,6 +566,9 @@ class gaussianFile(resultsFile.resultsFileX):
curatom = 1 curatom = 1
vectors = [] vectors = []
while pos < end: while pos < end:
line = self.text[pos].split()
if 'Density' in line:
break
pos += 1 pos += 1
if index == 'Natural': if index == 'Natural':
syms = [ None for k in range(5) ] syms = [ None for k in range(5) ]

2
resultsFile/lib/library.py
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@ -83,7 +83,7 @@ def get_data(var,txt,pos,type=""):
pos = self._pos pos = self._pos
if pos is not None: if pos is not None:
line = self.text[pos].split()""" line = self.text[pos].split()"""
if type is "": if type == "":
line += """ line += """
self._%(var)s = ' '.join(line[%(pos)s])""" self._%(var)s = ' '.join(line[%(pos)s])"""
else: else: