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trying to fix bug

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This commit is contained in:
Emmanuel Giner LCT 2023-09-22 16:40:12 +02:00
parent ea952f3b25
commit 63650890e2
2 changed files with 19 additions and 3 deletions
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6
src/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

16
src/tc_bi_ortho/tc_h_eigvectors.irp.f
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@ -320,24 +320,38 @@ 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*,'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 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)
buffer(i,k) = leigvec_tc_bi_orth(i,k) buffer(i,k) = leigvec_tc_bi_orth(i,k)
enddo enddo
enddo enddo
print*,'passed the first loop'
TOUCH psi_l_coef_bi_ortho 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) 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 k = 1, N_states
do i = 1, N_det do i = 1, N_det
psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k) psi_r_coef_bi_ortho(i,k) = reigvec_tc_bi_orth(i,k)
buffer(i,k) = reigvec_tc_bi_orth(i,k) buffer(i,k) = reigvec_tc_bi_orth(i,k)
enddo enddo
enddo enddo
print*,'passed the second loop'
TOUCH psi_r_coef_bi_ortho 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) 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) deallocate(buffer)
print*,'passed saving the wf'
! print*,'After diag' ! print*,'After diag'
! do i = 1, N_det! old version ! do i = 1, N_det! old version
! print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1) ! print*,'i',i,psi_l_coef_bi_ortho(i,1),psi_r_coef_bi_ortho(i,1)