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https://gitlab.com/scemama/resultsFile.git
synced 2024-08-29 23:43:44 +02:00
Fixed gaussian AO block infinite loop
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d8f842a55a
commit
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@ -385,7 +385,8 @@ class gaussianFile(resultsFile.resultsFileX):
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pass
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pass
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pos += 1
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pos += 1
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basis_read = []
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basis_read = []
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line = self.text[pos].split()
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full_line = self.text[pos]
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line = full_line.split()
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iatom=0
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iatom=0
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atom = line[1]
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atom = line[1]
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while pos < end:
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while pos < end:
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@ -398,7 +399,8 @@ class gaussianFile(resultsFile.resultsFileX):
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atom = line[1]
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atom = line[1]
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bf = []
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bf = []
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pos+=1
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pos+=1
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line = self.text[pos].split()
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full_line = self.text[pos]
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line = full_line.split()
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for k in range(nfunc):
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for k in range(nfunc):
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expo = float(line[0].replace('D','E'))
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expo = float(line[0].replace('D','E'))
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coef = float(line[1].replace('D','E'))
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coef = float(line[1].replace('D','E'))
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@ -408,10 +410,11 @@ class gaussianFile(resultsFile.resultsFileX):
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else:
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else:
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bf.append( [expo,coef] )
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bf.append( [expo,coef] )
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pos += 1
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pos += 1
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line = self.text[pos].split()
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full_line = self.text[pos]
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line = full_line.split()
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if len(bf) > 0:
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if len(bf) > 0:
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basis_read.append( [index,sym,bf,iatom] )
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basis_read.append( [index,sym,bf,iatom] )
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if line[0].startswith('==============='):
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if "basis functions" in full_line or "=" in full_line:
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pos = end
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pos = end
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else:
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else:
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print("GFPRINT should be present in the gaussian keywords.")
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print("GFPRINT should be present in the gaussian keywords.")
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