From 948f8399529dba5ad07a94fc4a1be4659cdfd2be Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Thu, 13 Apr 2023 13:22:04 +0200 Subject: [PATCH] print correctly after diag --- src/tc_bi_ortho/tc_bi_ortho.irp.f | 20 -------------------- src/tc_bi_ortho/tc_h_eigvectors.irp.f | 20 ++++++++++++++++++++ 2 files changed, 20 insertions(+), 20 deletions(-) diff --git a/src/tc_bi_ortho/tc_bi_ortho.irp.f b/src/tc_bi_ortho/tc_bi_ortho.irp.f index 2a1919f4..b69a2fe6 100644 --- a/src/tc_bi_ortho/tc_bi_ortho.irp.f +++ b/src/tc_bi_ortho/tc_bi_ortho.irp.f @@ -82,26 +82,6 @@ subroutine routine_diag() endif - double precision, allocatable :: buffer(:,:) - allocate(buffer(N_det,N_states)) - do k = 1, N_states - do i = 1, N_det - psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k) - buffer(i,k) = leigvec_tc_bi_orth(i,k) - enddo - enddo - TOUCH psi_l_coef_bi_ortho - call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer) - do k = 1, N_states - do i = 1, N_det - psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k) - buffer(i,k) = reigvec_tc_bi_orth(i,k) - enddo - enddo - TOUCH psi_r_coef_bi_ortho - call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer) - deallocate(buffer) - end diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/src/tc_bi_ortho/tc_h_eigvectors.irp.f index cc236359..3d452b68 100644 --- a/src/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/src/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -300,6 +300,26 @@ end print*,' = ', s2_eigvec_tc_bi_orth(i) enddo + double precision, allocatable :: buffer(:,:) + allocate(buffer(N_det,N_states)) + do k = 1, N_states + do i = 1, N_det + psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k) + buffer(i,k) = leigvec_tc_bi_orth(i,k) + enddo + enddo + TOUCH psi_l_coef_bi_ortho + call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer) + do k = 1, N_states + do i = 1, N_det + psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k) + buffer(i,k) = reigvec_tc_bi_orth(i,k) + enddo + enddo + TOUCH psi_r_coef_bi_ortho + call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer) + deallocate(buffer) + END_PROVIDER