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https://gitlab.com/scemama/resultsFile.git
synced 2024-08-31 00:13:42 +02:00
Fixed occ_num
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parent
2646704b22
commit
c36e8982ad
@ -261,12 +261,13 @@ class gamessFile(resultsFile.resultsFileX):
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if self._occ_num is None:
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if self._occ_num is None:
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occ = {}
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occ = {}
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for motype in self.mo_types:
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for motype in self.mo_types:
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occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
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if motype == "Natural":
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if motype == "Natural":
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occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
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for i,mo in enumerate(self.mo_sets[motype]):
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for i,mo in enumerate(self.mo_sets[motype]):
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occ[motype][i] = mo.eigenvalue
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occ[motype][i] = mo.eigenvalue
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else:
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else:
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if self.mulliken_mo is not None:
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if self.mulliken_mo is not None:
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occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
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for i,mo in enumerate(self.mulliken_mo):
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for i,mo in enumerate(self.mulliken_mo):
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occ[motype][i] = mo.eigenvalue
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occ[motype][i] = mo.eigenvalue
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if occ != {}:
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if occ != {}:
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@ -369,6 +369,7 @@ class contraction(object):
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for i, ci in enumerate(self.coef):
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for i, ci in enumerate(self.coef):
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for j, cj in enumerate(other.coef):
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for j, cj in enumerate(other.coef):
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sum += ci*cj*prim[i].overlap(oprim[j])
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sum += ci*cj*prim[i].overlap(oprim[j])
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# sum += ci*cj*self.prim[i].overlap(oprim[j])/(self.prim[i].norm*oprim[j].norm)
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return sum
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return sum
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def get_coef(self):
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def get_coef(self):
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