mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-06-02 03:15:25 +02:00
fcbb5122f2
# Conflicts: # devel/dmc_dress/EZFIO.cfg # devel/dmc_dress/dressing_vector.irp.f # devel/qmcchem/save_for_qmcchem.irp.f
112 lines
2.4 KiB
Fortran
112 lines
2.4 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
|
|
|
|
BEGIN_DOC
|
|
! \Delta_{state-specific}. \Psi
|
|
! Diagonal element is divided by 2 because Delta = D + D^t
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i,ii,k,j, l
|
|
double precision :: f, tmp
|
|
double precision, allocatable :: delta(:)
|
|
|
|
allocate(delta(N_det))
|
|
delta(1:N_det) = dmc_delta_h(1:N_det,1)
|
|
|
|
call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
|
|
|
|
dressing_column_h(:,:) = 0.d0
|
|
dressing_column_s(:,:) = 0.d0
|
|
|
|
l = dressed_column_idx(1)
|
|
do j = 1, n_det
|
|
if(j == l) cycle
|
|
dressing_column_h(j,1) = delta(j)
|
|
dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
|
|
enddo
|
|
dressing_column_h(l,1) += delta(l)
|
|
dressing_column_h(l,1) *= 0.5d0
|
|
|
|
deallocate(delta)
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, dressing_delta, (N_det, N_states) ]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! dressing_delta is:
|
|
! [\delta_K]_I = < I | \tilde{H} - H | \Phi_K >
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: i, j, k
|
|
double precision, allocatable :: delta(:,:)
|
|
|
|
dressing_delta(1:N_det,1:N_states) = 0.d0
|
|
|
|
allocate(delta(N_det,N_states))
|
|
|
|
do k = 1, N_states
|
|
|
|
do j = 1, N_det
|
|
delta(j,k) = dmc_delta_h(j,k)
|
|
enddo
|
|
|
|
call dset_order(delta(1:N_det,k), psi_bilinear_matrix_order_reverse, N_det)
|
|
|
|
do j = 1, N_det
|
|
dressing_delta(j,k) = delta(j,k)
|
|
enddo
|
|
|
|
enddo
|
|
|
|
deallocate(delta)
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, dmc_delta_htc , (n_det) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Dressing matrix obtained from H_TC
|
|
END_DOC
|
|
|
|
logical :: has
|
|
PROVIDE ezfio_filename
|
|
if (mpi_master) then
|
|
if (size(dmc_delta_htc) == 0) return
|
|
|
|
call ezfio_has_dmc_dress_dmc_delta_htc(has)
|
|
if (has) then
|
|
write(6,'(A)') '.. >>>>> [ IO READ: dmc_delta_htc ] <<<<< ..'
|
|
call ezfio_get_dmc_dress_dmc_delta_htc(dmc_delta_htc)
|
|
else
|
|
dmc_delta_htc(:) = 0.d0
|
|
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( dmc_delta_htc, (n_det), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
|
if (ierr /= MPI_SUCCESS) then
|
|
stop 'Unable to read dmc_delta_htc with MPI'
|
|
endif
|
|
IRP_ENDIF
|
|
|
|
call write_time(6)
|
|
|
|
END_PROVIDER
|