From c36e8982adf3c78df0e35b7257369f92727fbac8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Oct 2021 14:47:16 +0200 Subject: [PATCH] Fixed occ_num --- resultsFile/Modules/gamessFile.py | 3 ++- resultsFile/lib/basis.py | 1 + 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/resultsFile/Modules/gamessFile.py b/resultsFile/Modules/gamessFile.py index fa96f94..a9828bf 100755 --- a/resultsFile/Modules/gamessFile.py +++ b/resultsFile/Modules/gamessFile.py @@ -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 != {}: diff --git a/resultsFile/lib/basis.py b/resultsFile/lib/basis.py index 7bd28ee..052be42 100755 --- a/resultsFile/lib/basis.py +++ b/resultsFile/lib/basis.py @@ -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):