LCPQ/resultsFile
10
0
Fork 0
mirror of https://gitlab.com/scemama/resultsFile.git synced 2025-01-03 01:55:53 +01:00
Code Releases Activity

Fixed occ_num

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
resultsFile/Modules/gamessFile.py
View File

@ -261,12 +261,13 @@ class gamessFile(resultsFile.resultsFileX):
if self._occ_num is None:
occ = {}
for motype in self.mo_types:
occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
if motype == "Natural":
occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
for i,mo in enumerate(self.mo_sets[motype]):
occ[motype][i] = mo.eigenvalue
else:
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):
occ[motype][i] = mo.eigenvalue
if occ != {}:

1
resultsFile/lib/basis.py
View File

@ -369,6 +369,7 @@ class contraction(object):
for i, ci in enumerate(self.coef):
for j, cj in enumerate(other.coef):
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
def get_coef(self):