diff --git a/external/irpf90 b/external/irpf90 index 4ab1b175..0007f72f 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 +Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102 diff --git a/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f b/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f index b28c417f..1d233b0b 100644 --- a/plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f +++ b/plugins/local/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/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f index 6bf3d99e..16844221 100644 --- a/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f +++ b/plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f @@ -326,7 +326,13 @@ end enddo double precision, allocatable :: buffer(:,:) - allocate(buffer(N_det,N_states)) + allocate(buffer(psi_det_size,N_states)) +! 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)