mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
57 lines
2.8 KiB
Fortran
57 lines
2.8 KiB
Fortran
|
subroutine update_dressing_matrix(dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_restart_good_det,dressing_matrix_restart_1h1p, &
|
||
|
|
dressing_matrix_restart_2h1p,dressing_diag_good_det,psi_good_det,n_good_det,n_max_good_det)
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: n_max_good_det
|
||
|
|
integer, intent(inout) :: n_good_det
|
||
|
|
integer(bit_kind), intent(inout) :: psi_good_det(N_int,2,n_max_good_det)
|
||
|
|
double precision, intent(in) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
|
||
|
|
double precision, intent(in) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
|
||
|
|
double precision, intent(inout) :: dressing_matrix_restart_1h1p(N_det_generators_restart, N_det_generators_restart)
|
||
|
|
double precision, intent(inout) :: dressing_matrix_restart_2h1p(N_det_generators_restart, N_det_generators_restart)
|
||
|
|
double precision, intent(inout) :: dressing_restart_good_det(n_max_good_det,N_det_generators_restart)
|
||
|
|
double precision, intent(inout) :: dressing_diag_good_det(n_max_good_det)
|
||
|
|
use bitmasks
|
||
|
|
integer :: k,l,degree
|
||
|
|
logical, allocatable :: is_a_ref_det(:)
|
||
|
|
integer, allocatable :: index_restart_generators(:)
|
||
|
|
allocate(is_a_ref_det(N_det_generators),index_restart_generators(N_det_generators))
|
||
|
|
is_a_ref_det = .False.
|
||
|
|
do k = 1, N_det_generators
|
||
|
|
do l = 1, N_det_generators_restart
|
||
|
|
call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators_restart(1,1,l), degree, N_int)
|
||
|
|
if(degree==0)then
|
||
|
|
is_a_ref_det(k) = .True.
|
||
|
|
index_restart_generators(k) = l
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
do k = 1, N_det_generators
|
||
|
|
if(is_a_ref_det(k))then
|
||
|
|
do l = 1, N_det_generators
|
||
|
|
if(.not.is_a_ref_det(l))cycle
|
||
|
|
!!!! Dressing of the reference space in the order of the restart determinants
|
||
|
|
dressing_matrix_restart_1h1p(index_restart_generators(l),index_restart_generators(k)) += dressing_matrix_1h1p(k,l)
|
||
|
|
print*,' dressing_matrix_1h1p(k,l) = ',dressing_matrix_1h1p(k,l)
|
||
|
|
dressing_matrix_restart_2h1p(index_restart_generators(l),index_restart_generators(k)) += dressing_matrix_2h1p(k,l)
|
||
|
|
enddo
|
||
|
|
else
|
||
|
|
!!!! Incrementing the counting of the good determinants
|
||
|
|
n_good_det +=1
|
||
|
|
!!!! Adding the good determinant to the global_list (psi_good_det)
|
||
|
|
do l = 1, N_int
|
||
|
|
psi_good_det(l,1,n_good_det) = psi_det_generators(l,1,k)
|
||
|
|
psi_good_det(l,2,n_good_det) = psi_det_generators(l,2,k)
|
||
|
|
enddo
|
||
|
|
!!! Storing the diagonal dressing of the good det
|
||
|
|
dressing_diag_good_det(n_good_det) = dressing_matrix_1h1p(k,k) + dressing_matrix_2h1p(k,k)
|
||
|
|
do l = 1, N_det_generators
|
||
|
|
if(.not.is_a_ref_det(l))cycle
|
||
|
|
!!! Storing the extra diagonal dressing of the good det with the restart determinants
|
||
|
|
dressing_restart_good_det(n_good_det,index_restart_generators(l)) = dressing_matrix_1h1p(k,l) + dressing_matrix_2h1p(k,l)
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
deallocate(is_a_ref_det,index_restart_generators)
|
||
|
|
|
||
|
|
end
|