LCPQ/resultsFile
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Improve basis set detection in G16

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This commit is contained in:
Anthony Scemama 2022-04-20 18:58:49 +02:00
parent 6ddb0d49ea
commit c1a7f210a5
1 changed files with 6 additions and 7 deletions
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13
resultsFile/Modules/gaussianFile.py
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@ -385,8 +385,7 @@ class gaussianFile(resultsFile.resultsFileX):
pass pass
pos += 1 pos += 1
basis_read = [] basis_read = []
full_line = self.text[pos] line = self.text[pos].split()
line = full_line.split()
iatom=0 iatom=0
atom = line[1] atom = line[1]
while pos < end: while pos < end:
@ -399,8 +398,7 @@ class gaussianFile(resultsFile.resultsFileX):
atom = line[1] atom = line[1]
bf = [] bf = []
pos+=1 pos+=1
full_line = self.text[pos] line = self.text[pos].split()
line = full_line.split()
for k in range(nfunc): for k in range(nfunc):
expo = float(line[0].replace('D','E')) expo = float(line[0].replace('D','E'))
coef = float(line[1].replace('D','E')) coef = float(line[1].replace('D','E'))
@ -410,11 +408,12 @@ class gaussianFile(resultsFile.resultsFileX):
else: else:
bf.append( [expo,coef] ) bf.append( [expo,coef] )
pos += 1 pos += 1
full_line = self.text[pos] line = self.text[pos].split()
line = full_line.split()
if len(bf) > 0: if len(bf) > 0:
basis_read.append( [index,sym,bf,iatom] ) basis_read.append( [index,sym,bf,iatom] )
if "basis functions" in full_line or "=" in full_line: if line[0].startswith('==============='):
pos = end
if "functions" in line:
pos = end pos = end
else: else:
print("GFPRINT should be present in the gaussian keywords.") print("GFPRINT should be present in the gaussian keywords.")