From 5d0dbb304a4848041f2235ccc0654644e7beaf63 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 11 Jan 2018 10:08:11 +0100 Subject: [PATCH] Memo --- plugins/Full_CI_ZMQ/selection.irp.f | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 81ff5795..378e51c4 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -623,6 +623,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) min_e_pert = 0d0 +! double precision :: hij +! call i_h_j(psi_det_generators(1,1,i_generator), det, N_int, hij) + do istate=1,N_states delta_E = E0(istate) - Hii val = mat(istate, p1, p2) + mat(istate, p1, p2) @@ -633,7 +636,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d e_pert = 0.5d0 * (tmp - delta_E) pt2(istate) = pt2(istate) + e_pert min_e_pert = min(e_pert,min_e_pert) -! ci(istate) = e_pert / mat(istate, p1, p2) +! ci(istate) = e_pert / hij end do if(min_e_pert <= buf%mini) then