From 30c238656f03e5c4b45fc31cb4f67dc3231c2d2d Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 21 Aug 2023 10:06:58 +0200 Subject: [PATCH] Gradient for inactive-->virtual work --- src/casscf_tc_bi/grad_dm.irp.f | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/casscf_tc_bi/grad_dm.irp.f b/src/casscf_tc_bi/grad_dm.irp.f index 77336c93..d7d7046d 100644 --- a/src/casscf_tc_bi/grad_dm.irp.f +++ b/src/casscf_tc_bi/grad_dm.irp.f @@ -93,6 +93,10 @@ subroutine gradvec_tc_ia(i,a,res_l, res_r) tc_transition_matrix_mo(r,t,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,i,t,a) - mo_bi_ortho_tc_two_e(i,r,t,a)) & +tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,i,r,a) - mo_bi_ortho_tc_two_e(i,t,r,a)) & ) + res_l(2) += -0.5d0 * ( & + tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(t,a,r,i) - mo_bi_ortho_tc_two_e(t,a,i,r)) & + +tc_transition_matrix_mo(t,r,1,1) *(2.d0 * mo_bi_ortho_tc_two_e(r,a,t,i) - mo_bi_ortho_tc_two_e(r,a,i,t)) & + ) enddo enddo end