From 8e031bfb460e0bc3c15bfaeaa167506191d5b572 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Sat, 1 Apr 2023 22:05:34 +0200 Subject: [PATCH] tc provide problem solved --- src/tc_bi_ortho/tc_bi_ortho.irp.f | 2 +- src/tc_bi_ortho/tc_hmat.irp.f | 5 +++++ 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/src/tc_bi_ortho/tc_bi_ortho.irp.f b/src/tc_bi_ortho/tc_bi_ortho.irp.f index b0bd6be8..c11164b0 100644 --- a/src/tc_bi_ortho/tc_bi_ortho.irp.f +++ b/src/tc_bi_ortho/tc_bi_ortho.irp.f @@ -69,7 +69,7 @@ subroutine routine_diag() print*,'' print*,'******************************************************' - print*,'Excitation energies (au) (eV)' + print*,'TC Excitation energies (au) (eV)' do i = 2, N_states dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1) print*, i, dE, dE/0.0367502d0 diff --git a/src/tc_bi_ortho/tc_hmat.irp.f b/src/tc_bi_ortho/tc_hmat.irp.f index 44e27e7c..3353d3e7 100644 --- a/src/tc_bi_ortho/tc_hmat.irp.f +++ b/src/tc_bi_ortho/tc_hmat.irp.f @@ -12,6 +12,11 @@ double precision :: hmono,htwoe,hthree,htot PROVIDE N_int + + i = 1 + j = 1 + call htilde_mu_mat_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot) + !$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,hmono, htwoe, hthree, htot) & !$OMP SHARED (N_det, psi_det, N_int,htilde_matrix_elmt_bi_ortho) do i = 1, N_det