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quantum_package/plugins/FOBOCI/all_singles_split.irp.f
Emmanuel Giner bc6c26fb73 Add the FOBOCI routines
2016-02-17 17:15:54 +01:00

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subroutine all_single_split(psi_det_generators_input,psi_coef_generators_input,Ndet_generators_input,dressing_matrix)
implicit none
use bitmasks
integer, intent(in) :: Ndet_generators_input
integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators_input)
double precision, intent(inout) :: dressing_matrix(Ndet_generators_input,Ndet_generators_input)
double precision, intent(in) :: psi_coef_generators_input(ndet_generators_input,n_states)
integer :: i,i_hole
n_det_max_jacobi = 50
soft_touch n_det_max_jacobi
do i = 1, n_inact_orb
i_hole = list_inact(i)
print*,''
print*,'Doing all the single excitations from the orbital '
print*,i_hole
print*,''
print*,''
threshold_davidson = 1.d-4
soft_touch threshold_davidson davidson_criterion
call modify_bitmasks_for_hole(i_hole)
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_generators_as_input_psi(ndet_generators_input,psi_det_generators_input,psi_coef_generators_input)
call set_psi_det_as_input_psi(ndet_generators_input,psi_det_generators_input,psi_coef_generators_input)
call all_single
threshold_davidson = 1.d-10
soft_touch threshold_davidson davidson_criterion
call diagonalize_CI
call provide_matrix_dressing(dressing_matrix,ndet_generators_input,psi_det_generators_input)
enddo
n_det_max_jacobi = 1000
soft_touch n_det_max_jacobi
end
subroutine all_single_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
implicit none
use bitmasks
double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
double precision, intent(inout) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
integer :: i,i_hole
n_det_max_jacobi = 50
soft_touch n_det_max_jacobi
integer :: n_det_1h1p,n_det_2h1p
integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
integer(bit_kind), allocatable :: psi_2h1p(:,:,:)
double precision, allocatable :: psi_ref_coef_out(:,:)
double precision, allocatable :: psi_coef_1h1p(:,:)
double precision, allocatable :: psi_coef_2h1p(:,:)
call all_single_no_1h_or_1p
threshold_davidson = 1.d-12
soft_touch threshold_davidson davidson_criterion
call diagonalize_CI
call give_n_1h1p_and_n_2h1p_in_psi_det(n_det_1h1p,n_det_2h1p)
allocate(psi_ref_out(N_int,2,N_det_generators))
allocate(psi_1h1p(N_int,2,n_det_1h1p))
allocate(psi_2h1p(N_int,2,n_det_2h1p))
allocate(psi_ref_coef_out(N_det_generators,N_states))
allocate(psi_coef_1h1p(n_det_1h1p,N_states))
allocate(psi_coef_2h1p(n_det_2h1p,N_states))
call split_wf_generators_and_1h1p_and_2h1p(n_det_1h1p,n_det_2h1p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_2h1p,psi_coef_2h1p)
call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h1p,psi_coef_1h1p,n_det_1h1p)
call provide_matrix_dressing_general(dressing_matrix_2h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_2h1p,psi_coef_2h1p,n_det_2h1p)
deallocate(psi_ref_out)
deallocate(psi_1h1p)
deallocate(psi_2h1p)
deallocate(psi_ref_coef_out)
deallocate(psi_coef_1h1p)
deallocate(psi_coef_2h1p)
end
subroutine all_single_split_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
implicit none
use bitmasks
double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
double precision, intent(inout) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
integer :: i,i_hole
n_det_max_jacobi = 50
soft_touch n_det_max_jacobi
integer :: n_det_1h1p,n_det_2h1p
integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
integer(bit_kind), allocatable :: psi_2h1p(:,:,:)
double precision, allocatable :: psi_ref_coef_out(:,:)
double precision, allocatable :: psi_coef_1h1p(:,:)
double precision, allocatable :: psi_coef_2h1p(:,:)
do i = 1, n_inact_orb
i_hole = list_inact(i)
print*,''
print*,'Doing all the single excitations from the orbital '
print*,i_hole
print*,''
print*,''
threshold_davidson = 1.d-4
soft_touch threshold_davidson davidson_criterion
selection_criterion_factor = 1.d-4
soft_touch selection_criterion_factor selection_criterion selection_criterion_min
call modify_bitmasks_for_hole(i_hole)
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_generators_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
call set_psi_det_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
call all_single_no_1h_or_1p
threshold_davidson = 1.d-10
soft_touch threshold_davidson davidson_criterion
call diagonalize_CI
call give_n_1h1p_and_n_2h1p_in_psi_det(n_det_1h1p,n_det_2h1p)
allocate(psi_ref_out(N_int,2,N_det_generators))
allocate(psi_1h1p(N_int,2,n_det_1h1p))
allocate(psi_2h1p(N_int,2,n_det_2h1p))
allocate(psi_ref_coef_out(N_det_generators,N_states))
allocate(psi_coef_1h1p(n_det_1h1p,N_states))
allocate(psi_coef_2h1p(n_det_2h1p,N_states))
call split_wf_generators_and_1h1p_and_2h1p(n_det_1h1p,n_det_2h1p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_2h1p,psi_coef_2h1p)
call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h1p,psi_coef_1h1p,n_det_1h1p)
call provide_matrix_dressing_general(dressing_matrix_2h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_2h1p,psi_coef_2h1p,n_det_2h1p)
deallocate(psi_ref_out)
deallocate(psi_1h1p)
deallocate(psi_2h1p)
deallocate(psi_ref_coef_out)
deallocate(psi_coef_1h1p)
deallocate(psi_coef_2h1p)
enddo
n_det_max_jacobi = 1000
soft_touch n_det_max_jacobi
end
subroutine all_single_split_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
implicit none
use bitmasks
double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
double precision, intent(inout) :: dressing_matrix_1h2p(N_det_generators,N_det_generators)
integer :: i,i_hole
n_det_max_jacobi = 50
soft_touch n_det_max_jacobi
integer :: n_det_1h1p,n_det_1h2p
integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
integer(bit_kind), allocatable :: psi_1h2p(:,:,:)
double precision, allocatable :: psi_ref_coef_out(:,:)
double precision, allocatable :: psi_coef_1h1p(:,:)
double precision, allocatable :: psi_coef_1h2p(:,:)
do i = 1, n_inact_orb
i_hole = list_inact(i)
print*,''
print*,'Doing all the single excitations from the orbital '
print*,i_hole
print*,''
print*,''
threshold_davidson = 1.d-4
soft_touch threshold_davidson davidson_criterion
selection_criterion_factor = 1.d-4
soft_touch selection_criterion_factor selection_criterion selection_criterion_min
call modify_bitmasks_for_hole(i_hole)
call set_bitmask_particl_as_input(reunion_of_bitmask)
call set_generators_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
call set_psi_det_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
call all_single_no_1h_or_1p
threshold_davidson = 1.d-10
soft_touch threshold_davidson davidson_criterion
call diagonalize_CI
call give_n_1h1p_and_n_1h2p_in_psi_det(n_det_1h1p,n_det_1h2p)
allocate(psi_ref_out(N_int,2,N_det_generators))
allocate(psi_1h1p(N_int,2,n_det_1h1p))
allocate(psi_1h2p(N_int,2,n_det_1h2p))
allocate(psi_ref_coef_out(N_det_generators,N_states))
allocate(psi_coef_1h1p(n_det_1h1p,N_states))
allocate(psi_coef_1h2p(n_det_1h2p,N_states))
call split_wf_generators_and_1h1p_and_1h2p(n_det_1h1p,n_det_1h2p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_1h2p,psi_coef_1h2p)
call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h1p,psi_coef_1h1p,n_det_1h1p)
call provide_matrix_dressing_general(dressing_matrix_1h2p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h2p,psi_coef_1h2p,n_det_1h2p)
deallocate(psi_ref_out)
deallocate(psi_1h1p)
deallocate(psi_1h2p)
deallocate(psi_ref_coef_out)
deallocate(psi_coef_1h1p)
deallocate(psi_coef_1h2p)
enddo
n_det_max_jacobi = 1000
soft_touch n_det_max_jacobi
end
subroutine all_single_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
implicit none
use bitmasks
double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
double precision, intent(inout) :: dressing_matrix_1h2p(N_det_generators,N_det_generators)
integer :: i,i_hole
n_det_max_jacobi = 50
soft_touch n_det_max_jacobi
integer :: n_det_1h1p,n_det_1h2p
integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
integer(bit_kind), allocatable :: psi_1h2p(:,:,:)
double precision, allocatable :: psi_ref_coef_out(:,:)
double precision, allocatable :: psi_coef_1h1p(:,:)
double precision, allocatable :: psi_coef_1h2p(:,:)
call all_single_no_1h_or_1p_or_2p
threshold_davidson = 1.d-12
soft_touch threshold_davidson davidson_criterion
call diagonalize_CI
call give_n_1h1p_and_n_1h2p_in_psi_det(n_det_1h1p,n_det_1h2p)
allocate(psi_ref_out(N_int,2,N_det_generators))
allocate(psi_1h1p(N_int,2,n_det_1h1p))
allocate(psi_1h2p(N_int,2,n_det_1h2p))
allocate(psi_ref_coef_out(N_det_generators,N_states))
allocate(psi_coef_1h1p(n_det_1h1p,N_states))
allocate(psi_coef_1h2p(n_det_1h2p,N_states))
call split_wf_generators_and_1h1p_and_1h2p(n_det_1h1p,n_det_1h2p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_1h2p,psi_coef_1h2p)
call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h1p,psi_coef_1h1p,n_det_1h1p)
call provide_matrix_dressing_general(dressing_matrix_1h2p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
psi_1h2p,psi_coef_1h2p,n_det_1h2p)
deallocate(psi_ref_out)
deallocate(psi_1h1p)
deallocate(psi_1h2p)
deallocate(psi_ref_coef_out)
deallocate(psi_coef_1h1p)
deallocate(psi_coef_1h2p)
end
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