mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
244 lines
10 KiB
Fortran
244 lines
10 KiB
Fortran
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subroutine all_single_split(psi_det_generators_input,psi_coef_generators_input,Ndet_generators_input,dressing_matrix)
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implicit none
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use bitmasks
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integer, intent(in) :: Ndet_generators_input
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integer(bit_kind), intent(in) :: psi_det_generators_input(N_int,2,Ndet_generators_input)
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double precision, intent(inout) :: dressing_matrix(Ndet_generators_input,Ndet_generators_input)
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double precision, intent(in) :: psi_coef_generators_input(ndet_generators_input,n_states)
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integer :: i,i_hole
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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print*,''
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print*,'Doing all the single excitations from the orbital '
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print*,i_hole
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print*,''
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print*,''
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threshold_davidson = 1.d-4
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soft_touch threshold_davidson davidson_criterion
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call modify_bitmasks_for_hole(i_hole)
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_generators_as_input_psi(ndet_generators_input,psi_det_generators_input,psi_coef_generators_input)
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call set_psi_det_as_input_psi(ndet_generators_input,psi_det_generators_input,psi_coef_generators_input)
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call all_single
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threshold_davidson = 1.d-10
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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call provide_matrix_dressing(dressing_matrix,ndet_generators_input,psi_det_generators_input)
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enddo
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n_det_max_jacobi = 1000
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soft_touch n_det_max_jacobi
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end
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subroutine all_single_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
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implicit none
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use bitmasks
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double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
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double precision, intent(inout) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
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integer :: i,i_hole
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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integer :: n_det_1h1p,n_det_2h1p
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integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
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integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
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integer(bit_kind), allocatable :: psi_2h1p(:,:,:)
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double precision, allocatable :: psi_ref_coef_out(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_2h1p(:,:)
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call all_single_no_1h_or_1p
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threshold_davidson = 1.d-12
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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call give_n_1h1p_and_n_2h1p_in_psi_det(n_det_1h1p,n_det_2h1p)
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allocate(psi_ref_out(N_int,2,N_det_generators))
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allocate(psi_1h1p(N_int,2,n_det_1h1p))
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allocate(psi_2h1p(N_int,2,n_det_2h1p))
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allocate(psi_ref_coef_out(N_det_generators,N_states))
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allocate(psi_coef_1h1p(n_det_1h1p,N_states))
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allocate(psi_coef_2h1p(n_det_2h1p,N_states))
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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)
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call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h1p,psi_coef_1h1p,n_det_1h1p)
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call provide_matrix_dressing_general(dressing_matrix_2h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_2h1p,psi_coef_2h1p,n_det_2h1p)
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deallocate(psi_ref_out)
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deallocate(psi_1h1p)
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deallocate(psi_2h1p)
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deallocate(psi_ref_coef_out)
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deallocate(psi_coef_1h1p)
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deallocate(psi_coef_2h1p)
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end
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subroutine all_single_split_for_1h(dressing_matrix_1h1p,dressing_matrix_2h1p)
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implicit none
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use bitmasks
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double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
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double precision, intent(inout) :: dressing_matrix_2h1p(N_det_generators,N_det_generators)
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integer :: i,i_hole
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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integer :: n_det_1h1p,n_det_2h1p
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integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
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integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
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integer(bit_kind), allocatable :: psi_2h1p(:,:,:)
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double precision, allocatable :: psi_ref_coef_out(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_2h1p(:,:)
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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print*,''
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print*,'Doing all the single excitations from the orbital '
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print*,i_hole
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print*,''
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print*,''
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threshold_davidson = 1.d-4
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soft_touch threshold_davidson davidson_criterion
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selection_criterion_factor = 1.d-4
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soft_touch selection_criterion_factor selection_criterion selection_criterion_min
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call modify_bitmasks_for_hole(i_hole)
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_generators_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
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call set_psi_det_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
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call all_single_no_1h_or_1p
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threshold_davidson = 1.d-10
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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call give_n_1h1p_and_n_2h1p_in_psi_det(n_det_1h1p,n_det_2h1p)
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allocate(psi_ref_out(N_int,2,N_det_generators))
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allocate(psi_1h1p(N_int,2,n_det_1h1p))
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allocate(psi_2h1p(N_int,2,n_det_2h1p))
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allocate(psi_ref_coef_out(N_det_generators,N_states))
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allocate(psi_coef_1h1p(n_det_1h1p,N_states))
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allocate(psi_coef_2h1p(n_det_2h1p,N_states))
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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)
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call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h1p,psi_coef_1h1p,n_det_1h1p)
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call provide_matrix_dressing_general(dressing_matrix_2h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_2h1p,psi_coef_2h1p,n_det_2h1p)
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deallocate(psi_ref_out)
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deallocate(psi_1h1p)
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deallocate(psi_2h1p)
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deallocate(psi_ref_coef_out)
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deallocate(psi_coef_1h1p)
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deallocate(psi_coef_2h1p)
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enddo
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n_det_max_jacobi = 1000
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soft_touch n_det_max_jacobi
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end
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subroutine all_single_split_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
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implicit none
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use bitmasks
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double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
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double precision, intent(inout) :: dressing_matrix_1h2p(N_det_generators,N_det_generators)
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integer :: i,i_hole
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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integer :: n_det_1h1p,n_det_1h2p
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integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
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integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
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integer(bit_kind), allocatable :: psi_1h2p(:,:,:)
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double precision, allocatable :: psi_ref_coef_out(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_1h2p(:,:)
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do i = 1, n_inact_orb
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i_hole = list_inact(i)
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print*,''
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print*,'Doing all the single excitations from the orbital '
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print*,i_hole
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print*,''
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print*,''
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threshold_davidson = 1.d-4
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soft_touch threshold_davidson davidson_criterion
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selection_criterion_factor = 1.d-4
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soft_touch selection_criterion_factor selection_criterion selection_criterion_min
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call modify_bitmasks_for_hole(i_hole)
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call set_bitmask_particl_as_input(reunion_of_bitmask)
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call set_generators_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
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call set_psi_det_as_input_psi(n_det_generators,psi_det_generators,psi_coef_generators)
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call all_single_no_1h_or_1p
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threshold_davidson = 1.d-10
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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call give_n_1h1p_and_n_1h2p_in_psi_det(n_det_1h1p,n_det_1h2p)
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allocate(psi_ref_out(N_int,2,N_det_generators))
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allocate(psi_1h1p(N_int,2,n_det_1h1p))
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allocate(psi_1h2p(N_int,2,n_det_1h2p))
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allocate(psi_ref_coef_out(N_det_generators,N_states))
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allocate(psi_coef_1h1p(n_det_1h1p,N_states))
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allocate(psi_coef_1h2p(n_det_1h2p,N_states))
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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)
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call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h1p,psi_coef_1h1p,n_det_1h1p)
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call provide_matrix_dressing_general(dressing_matrix_1h2p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h2p,psi_coef_1h2p,n_det_1h2p)
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deallocate(psi_ref_out)
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deallocate(psi_1h1p)
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deallocate(psi_1h2p)
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deallocate(psi_ref_coef_out)
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deallocate(psi_coef_1h1p)
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deallocate(psi_coef_1h2p)
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enddo
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n_det_max_jacobi = 1000
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soft_touch n_det_max_jacobi
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end
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subroutine all_single_for_1p(dressing_matrix_1h1p,dressing_matrix_1h2p)
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implicit none
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use bitmasks
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double precision, intent(inout) :: dressing_matrix_1h1p(N_det_generators,N_det_generators)
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double precision, intent(inout) :: dressing_matrix_1h2p(N_det_generators,N_det_generators)
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integer :: i,i_hole
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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integer :: n_det_1h1p,n_det_1h2p
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integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
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integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
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integer(bit_kind), allocatable :: psi_1h2p(:,:,:)
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double precision, allocatable :: psi_ref_coef_out(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_1h2p(:,:)
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call all_single_no_1h_or_1p_or_2p
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threshold_davidson = 1.d-12
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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call give_n_1h1p_and_n_1h2p_in_psi_det(n_det_1h1p,n_det_1h2p)
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allocate(psi_ref_out(N_int,2,N_det_generators))
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allocate(psi_1h1p(N_int,2,n_det_1h1p))
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allocate(psi_1h2p(N_int,2,n_det_1h2p))
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allocate(psi_ref_coef_out(N_det_generators,N_states))
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allocate(psi_coef_1h1p(n_det_1h1p,N_states))
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allocate(psi_coef_1h2p(n_det_1h2p,N_states))
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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)
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call provide_matrix_dressing_general(dressing_matrix_1h1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h1p,psi_coef_1h1p,n_det_1h1p)
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call provide_matrix_dressing_general(dressing_matrix_1h2p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
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psi_1h2p,psi_coef_1h2p,n_det_1h2p)
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deallocate(psi_ref_out)
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deallocate(psi_1h1p)
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deallocate(psi_1h2p)
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deallocate(psi_ref_coef_out)
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deallocate(psi_coef_1h1p)
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deallocate(psi_coef_1h2p)
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end
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