LCPQ/resultsFile
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Fix previous commit

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Anthony Scemama 2021-12-20 18:20:10 +01:00
parent 2d33329c1c
commit b0288d0208
1 changed files with 2 additions and 2 deletions
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resultsFile/Modules/gaussianFile.py
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@ -650,9 +650,9 @@ class gaussianFile(resultsFile.resultsFileX):
bdict = {"S": 0, "P": 1, "D": 2, "F": 3, "G": 4, "H": 5} bdict = {"S": 0, "P": 1, "D": 2, "F": 3, "G": 4, "H": 5}
while pos < end: while pos < end:
ecp = {} ecp = {}
center, _, valence = [int(x) for x in text[pos].split()] center, number, valence = [int(x) for x in text[pos].split()]
ecp["atom"] = center ecp["atom"] = center
ecp["zcore"] = valence ecp["zcore"] = number - valence
ecp["lmax"] = 0 ecp["lmax"] = 0
pos += 1 pos += 1
l = 0 l = 0