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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable

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eginer 2024-05-23 10:17:48 +02:00
commit 00a9fdc1b6
3 changed files with 12 additions and 4 deletions
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2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102

6
plugins/local/tc_bi_ortho/psi_r_l_prov.irp.f
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@ -1,6 +1,7 @@
use bitmasks 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 implicit none
BEGIN_DOC BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! 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 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 implicit none
BEGIN_DOC BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file ! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file

8
plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -326,7 +326,13 @@ end
enddo enddo
double precision, allocatable :: buffer(:,:) 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 k = 1, N_states
do i = 1, N_det do i = 1, N_det
psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k) psi_l_coef_bi_ortho(i,k) = leigvec_tc_bi_orth(i,k)