LCPQ/resultsFile
10
0
Fork 0
mirror of https://gitlab.com/scemama/resultsFile.git synced 2024-08-29 23:43:44 +02:00
Code Releases Activity

Fixed gaussian AO block infinite loop

Browse Source
This commit is contained in:
Anthony Scemama 2022-01-21 11:32:25 +01:00
parent d8f842a55a
commit f00f8c12ca
1 changed files with 7 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
resultsFile/Modules/gaussianFile.py
View File

@ -385,7 +385,8 @@ class gaussianFile(resultsFile.resultsFileX):
pass pass
pos += 1 pos += 1
basis_read = [] basis_read = []
line = self.text[pos].split() full_line = self.text[pos]
line = full_line.split()
iatom=0 iatom=0
atom = line[1] atom = line[1]
while pos < end: while pos < end:
@ -398,7 +399,8 @@ class gaussianFile(resultsFile.resultsFileX):
atom = line[1] atom = line[1]
bf = [] bf = []
pos+=1 pos+=1
line = self.text[pos].split() full_line = self.text[pos]
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'))
@ -408,10 +410,11 @@ class gaussianFile(resultsFile.resultsFileX):
else: else:
bf.append( [expo,coef] ) bf.append( [expo,coef] )
pos += 1 pos += 1
line = self.text[pos].split() full_line = self.text[pos]
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 line[0].startswith('==============='): if "basis functions" in full_line or "=" in full_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.")