From 61399bb43b4ec39517c4510b171ea39a89679af0 Mon Sep 17 00:00:00 2001 From: "T. Daniel Crawford" Date: Wed, 1 May 2024 20:25:31 -0400 Subject: [PATCH] Correcting AABB spin cases, which, it seems, were never actually included correctly in the first place. --- magpy/aat_ci.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/magpy/aat_ci.py b/magpy/aat_ci.py index bb95eba..0c176ae 100644 --- a/magpy/aat_ci.py +++ b/magpy/aat_ci.py @@ -302,6 +302,9 @@ def det_overlap(self, bra_indices, bra_spin, ket_indices, ket_spin, S, o): if bra_spin == 'AA': S_alpha[[a,i],:] = S_alpha[[i,a],:] S_alpha[[b,j],:] = S_alpha[[j,b],:] + elif bra_spin == 'BB': + S_beta[[a,i],:] = S_beta[[i,a],:] + beta[[b,j],:] = S_beta[[j,b],:] elif bra_spin == 'AB': S_alpha[[a,i],:] = S_alpha[[i,a],:] S_beta[[b,j],:] = S_beta[[j,b],:] @@ -312,6 +315,9 @@ def det_overlap(self, bra_indices, bra_spin, ket_indices, ket_spin, S, o): if ket_spin == 'AA': S_alpha[:,[a,i]] = S_alpha[:,[i,a]] S_alpha[:,[b,j]] = S_alpha[:,[j,b]] + if ket_spin == 'BB': + S_beta[:,[a,i]] = S_beta[:,[i,a]] + S_beta[:,[b,j]] = S_beta[:,[j,b]] elif ket_spin == 'AB': S_alpha[:,[a,i]] = S_alpha[:,[i,a]] S_beta[:,[b,j]] = S_beta[:,[j,b]]