From 5d972e12bef5a005bd596d3a9582f3b816b0008e Mon Sep 17 00:00:00 2001 From: Kjell Jorner Date: Wed, 19 Jul 2023 22:32:29 +0200 Subject: [PATCH] Fix bug in `calculate_dsp` --- coulson/ppp.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/coulson/ppp.py b/coulson/ppp.py index 77e9730..fc5471c 100644 --- a/coulson/ppp.py +++ b/coulson/ppp.py @@ -1269,15 +1269,15 @@ def calculate_dsp( if ci is True: gap_s = ( ppp.fock_matrix_mo[j, j] - + ppp.fock_matrix[lumo_idx, lumo_idx] - - ppp.fock_matrix[homo_idx, homo_idx] + + ppp.fock_matrix_mo[lumo_idx, lumo_idx] + - ppp.fock_matrix_mo[homo_idx, homo_idx] - ppp.fock_matrix_mo[i, i] - energy_s_1 ) gap_t = ( ppp.fock_matrix_mo[j, j] - + ppp.fock_matrix[lumo_idx, lumo_idx] - - ppp.fock_matrix[homo_idx, homo_idx] + + ppp.fock_matrix_mo[lumo_idx, lumo_idx] + - ppp.fock_matrix_mo[homo_idx, homo_idx] - ppp.fock_matrix_mo[i, i] - energy_t_1 )