From 63650890e2e936934ba794b30961cef09d9792e3 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner LCT Date: Fri, 22 Sep 2023 16:40:12 +0200 Subject: [PATCH] trying to fix bug --- src/tc_bi_ortho/psi_r_l_prov.irp.f | 6 ++++-- src/tc_bi_ortho/tc_h_eigvectors.irp.f | 16 +++++++++++++++- 2 files changed, 19 insertions(+), 3 deletions(-) diff --git a/src/tc_bi_ortho/psi_r_l_prov.irp.f b/src/tc_bi_ortho/psi_r_l_prov.irp.f index b28c417f..1d233b0b 100644 --- a/src/tc_bi_ortho/psi_r_l_prov.irp.f +++ b/src/tc_bi_ortho/psi_r_l_prov.irp.f @@ -1,6 +1,7 @@ use bitmasks -BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ] +!BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ] +BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (N_det,N_states) ] implicit none BEGIN_DOC ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file @@ -68,7 +69,8 @@ BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) END_PROVIDER -BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ] +!BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ] +BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (N_det,N_states) ] implicit none BEGIN_DOC ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file diff --git a/src/tc_bi_ortho/tc_h_eigvectors.irp.f b/src/tc_bi_ortho/tc_h_eigvectors.irp.f index a9e22e03..a636e8d6 100644 --- a/src/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/src/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -320,24 +320,38 @@ end enddo double precision, allocatable :: buffer(:,:) - allocate(buffer(N_det,N_states)) + allocate(buffer(psi_det_size,N_states)) + print*,'passed the allocate' +! print*,N_det,N_states +! print*,size(psi_l_coef_bi_ortho,1),size(psi_l_coef_bi_ortho,2) +! print*,size(leigvec_tc_bi_orth,1),size(leigvec_tc_bi_orth,2) +! print*,size(reigvec_tc_bi_orth,1),size(reigvec_tc_bi_orth,2) +! print*,size(psi_r_coef_bi_ortho,1),size(psi_r_coef_bi_ortho,2) + buffer = 0.d0 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 + print*,'passed the first loop' TOUCH psi_l_coef_bi_ortho + print*,'passed the TOUCH psi_l_coef_bi_ortho' call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(buffer) + print*,'passed the ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho' 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 + print*,'passed the second loop' TOUCH psi_r_coef_bi_ortho + print*,'passed the TOUCH psi_r_coef_bi_ortho' call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(buffer) + print*,'passed the ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho' deallocate(buffer) + print*,'passed saving the wf' ! print*,'After diag' ! do i = 1, N_det! old version ! print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)