From c11d38ccd14387d1ffe27e2f2bc89a9bf01a0ca4 Mon Sep 17 00:00:00 2001 From: Oliver Date: Fri, 12 Jun 2026 09:25:54 +0100 Subject: [PATCH] fix: possible fix for #14 --- pyscf/prop/ssc/rhf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyscf/prop/ssc/rhf.py b/pyscf/prop/ssc/rhf.py index f82bbcd..002ebba 100644 --- a/pyscf/prop/ssc/rhf.py +++ b/pyscf/prop/ssc/rhf.py @@ -100,7 +100,7 @@ def make_pso(sscobj, mol, mo1, mo_coeff, mo_occ, nuc_pair=None): atm2lst = sorted(set([j for i,j in nuc_pair])) atm1dic = dict([(ia,k) for k,ia in enumerate(atm1lst)]) atm2dic = dict([(ia,k) for k,ia in enumerate(atm2lst)]) - mo1 = mo1.reshape(len(atm1lst),3,nvir,nocc) + mo1 = mo1.reshape(len(atm2lst),3,nvir,nocc) h1 = make_h1_pso(mol, mo_coeff, mo_occ, atm1lst) h1 = numpy.asarray(h1).reshape(len(atm1lst),3,nvir,nocc) for i,j in nuc_pair: