LCPQ/resultsFile
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Fixed occ_num

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This commit is contained in:
Anthony Scemama 2021-10-07 14:47:16 +02:00
parent 2646704b22
commit c36e8982ad
2 changed files with 3 additions and 1 deletions
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3
resultsFile/Modules/gamessFile.py
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@ -261,12 +261,13 @@ class gamessFile(resultsFile.resultsFileX):
if self._occ_num is None: if self._occ_num is None:
occ = {} occ = {}
for motype in self.mo_types: for motype in self.mo_types:
occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
if motype == "Natural": if motype == "Natural":
occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
for i,mo in enumerate(self.mo_sets[motype]): for i,mo in enumerate(self.mo_sets[motype]):
occ[motype][i] = mo.eigenvalue occ[motype][i] = mo.eigenvalue
else: else:
if self.mulliken_mo is not None: if self.mulliken_mo is not None:
occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
for i,mo in enumerate(self.mulliken_mo): for i,mo in enumerate(self.mulliken_mo):
occ[motype][i] = mo.eigenvalue occ[motype][i] = mo.eigenvalue
if occ != {}: if occ != {}:

1
resultsFile/lib/basis.py
View File

@ -369,6 +369,7 @@ class contraction(object):
for i, ci in enumerate(self.coef): for i, ci in enumerate(self.coef):
for j, cj in enumerate(other.coef): for j, cj in enumerate(other.coef):
sum += ci*cj*prim[i].overlap(oprim[j]) sum += ci*cj*prim[i].overlap(oprim[j])
# sum += ci*cj*self.prim[i].overlap(oprim[j])/(self.prim[i].norm*oprim[j].norm)
return sum return sum
def get_coef(self): def get_coef(self):