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qp2/src/tc_bi_ortho/psi_r_l_prov.irp.f

235 lines
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Fortran
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2023-02-07 17:07:49 +01:00
use bitmasks
BEGIN_PROVIDER [ double precision, psi_l_coef_bi_ortho, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
! is empty.
END_DOC
integer :: i,k, N_int2
logical :: exists
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename nproc
psi_l_coef_bi_ortho = 0.d0
do i=1,min(N_states,N_det)
psi_l_coef_bi_ortho(i,i) = 1.d0
enddo
if (mpi_master) then
if (read_wf) then
call ezfio_has_tc_bi_ortho_psi_l_coef_bi_ortho(exists)
! if (exists) then
! call ezfio_has_tc_bi_ortho_mo_label(exists)
! if (exists) then
! call ezfio_get_tc_bi_ortho_mo_label(label)
! exists = (label == mo_label)
! endif
! endif
if (exists) then
double precision, allocatable :: psi_l_coef_bi_ortho_read(:,:)
allocate (psi_l_coef_bi_ortho_read(N_det,N_states))
print *, 'Read psi_l_coef_bi_ortho', N_det, N_states
call ezfio_get_tc_bi_ortho_psi_l_coef_bi_ortho(psi_l_coef_bi_ortho_read)
do k=1,N_states
do i=1,N_det
psi_l_coef_bi_ortho(i,k) = psi_l_coef_bi_ortho_read(i,k)
enddo
enddo
deallocate(psi_l_coef_bi_ortho_read)
else
print*, 'psi_l_coef_bi_ortho are psi_coef'
do k=1,N_states
do i=1,N_det
psi_l_coef_bi_ortho(i,k) = psi_coef(i,k)
enddo
enddo
endif
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( psi_l_coef_bi_ortho, size(psi_l_coef_bi_ortho), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read psi_l_coef_bi_ortho with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_r_coef_bi_ortho, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
! is empty.
END_DOC
integer :: i,k, N_int2
logical :: exists
character*(64) :: label
PROVIDE read_wf N_det mo_label ezfio_filename nproc
psi_r_coef_bi_ortho = 0.d0
do i=1,min(N_states,N_det)
psi_r_coef_bi_ortho(i,i) = 1.d0
enddo
if (mpi_master) then
if (read_wf) then
call ezfio_has_tc_bi_ortho_psi_r_coef_bi_ortho(exists)
! if (exists) then
! call ezfio_has_tc_bi_ortho_mo_label(exists)
! if (exists) then
! call ezfio_get_tc_bi_ortho_mo_label(label)
! exists = (label == mo_label)
! endif
! endif
if (exists) then
double precision, allocatable :: psi_r_coef_bi_ortho_read(:,:)
allocate (psi_r_coef_bi_ortho_read(N_det,N_states))
print *, 'Read psi_r_coef_bi_ortho', N_det, N_states
call ezfio_get_tc_bi_ortho_psi_r_coef_bi_ortho(psi_r_coef_bi_ortho_read)
do k=1,N_states
do i=1,N_det
psi_r_coef_bi_ortho(i,k) = psi_r_coef_bi_ortho_read(i,k)
enddo
enddo
deallocate(psi_r_coef_bi_ortho_read)
else
print*, 'psi_r_coef_bi_ortho are psi_coef'
do k=1,N_states
do i=1,N_det
psi_r_coef_bi_ortho(i,k) = psi_coef(i,k)
enddo
enddo
endif
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( psi_r_coef_bi_ortho, size(psi_r_coef_bi_ortho), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read psi_r_coef_bi_ortho with MPI'
endif
IRP_ENDIF
END_PROVIDER
subroutine save_tc_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psilcoef,psircoef)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
include 'constants.include.F'
integer, intent(in) :: ndet,nstates,dim_psicoef
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
double precision, intent(in) :: psilcoef(dim_psicoef,nstates)
double precision, intent(in) :: psircoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:)
double precision, allocatable :: psil_coef_save(:,:)
double precision, allocatable :: psir_coef_save(:,:)
double precision :: accu_norm
integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndet,N_det_qp_edit)
call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet)
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label)
allocate (psi_det_save(N_int,2,ndet))
do i=1,ndet
do j=1,2
do k=1,N_int
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
enddo
enddo
enddo
call ezfio_set_determinants_psi_det(psi_det_save)
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
deallocate (psi_det_save)
allocate (psil_coef_save(ndet,nstates),psir_coef_save(ndet,nstates))
do k=1,nstates
do i=1,ndet
psil_coef_save(i,k) = psilcoef(i,k)
psir_coef_save(i,k) = psircoef(i,k)
enddo
enddo
call ezfio_set_tc_bi_ortho_psi_l_coef_bi_ortho(psil_coef_save)
call ezfio_set_tc_bi_ortho_psi_r_coef_bi_ortho(psir_coef_save)
deallocate (psil_coef_save,psir_coef_save)
! allocate (psi_coef_save(ndet_qp_edit,nstates))
! do k=1,nstates
! do i=1,ndet_qp_edit
! psi_coef_save(i,k) = psicoef(i,k)
! enddo
! enddo
!
! call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
! deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinantsi and psi_r/psi_l coef')
endif
end
subroutine save_tc_bi_ortho_wavefunction
implicit none
call save_tc_wavefunction_general(N_det,N_states,psi_det,size(psi_l_coef_bi_ortho, 1),psi_l_coef_bi_ortho,psi_r_coef_bi_ortho)
call routine_save_right_bi_ortho
end
subroutine routine_save_right_bi_ortho
implicit none
double precision, allocatable :: coef_tmp(:,:)
integer :: i
allocate(coef_tmp(N_det, N_states))
do i = 1, N_det
coef_tmp(i,1:N_states) = psi_r_coef_bi_ortho(i,1:N_states)
enddo
call save_wavefunction_general_unormalized(N_det,N_states,psi_det,size(coef_tmp,1),coef_tmp(1,1))
end
subroutine routine_save_left_right_bi_ortho
implicit none
double precision, allocatable :: coef_tmp(:,:)
integer :: i,n_states_tmp
n_states_tmp = 2
allocate(coef_tmp(N_det, n_states_tmp))
do i = 1, N_det
coef_tmp(i,1) = psi_r_coef_bi_ortho(i,1)
coef_tmp(i,2) = psi_l_coef_bi_ortho(i,1)
enddo
call save_wavefunction_general_unormalized(N_det,n_states_tmp,psi_det,size(coef_tmp,1),coef_tmp(1,1))
end