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https://github.com/LCPQ/quantum_package
synced 2024-11-14 01:53:55 +01:00
536 lines
23 KiB
Fortran
536 lines
23 KiB
Fortran
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,j
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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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! call diagonalize_CI_SC2
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! call update_matrix_dressing_sc2(dressing_matrix,ndet_generators_input,psi_det_generators_input,Diag_H_elements_SC2)
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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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do i = 1, n_act_orb
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i_hole = list_act(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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! call diagonalize_CI_SC2
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! call update_matrix_dressing_sc2(dressing_matrix,ndet_generators_input,psi_det_generators_input,Diag_H_elements_SC2)
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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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do i = 1, n_virt_orb
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i_hole = list_virt(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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! call diagonalize_CI_SC2
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! call update_matrix_dressing_sc2(dressing_matrix,ndet_generators_input,psi_det_generators_input,Diag_H_elements_SC2)
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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_1p(i_particl,dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_matrix_extra_1h_or_1p)
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implicit none
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use bitmasks
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integer, intent(in) :: i_particl
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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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double precision, intent(inout) :: dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators)
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integer :: i,j
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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call all_single
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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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double precision, allocatable :: matrix_ref_1h_1p(:,:)
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double precision, allocatable :: matrix_ref_1h_1p_dressing_1h1p(:,:)
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double precision, allocatable :: matrix_ref_1h_1p_dressing_1h2p(:,:)
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double precision, allocatable :: psi_coef_ref_1h_1p(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_1h2p(:,:)
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integer(bit_kind), allocatable :: psi_det_1h2p(:,:,:)
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integer(bit_kind), allocatable :: psi_det_ref_1h_1p(:,:,:)
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integer(bit_kind), allocatable :: psi_det_1h1p(:,:,:)
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integer :: n_det_ref_1h_1p,n_det_1h2p,n_det_1h1p
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double precision :: hka
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double precision,allocatable :: eigenvectors(:,:), eigenvalues(:)
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call give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det(n_det_ref_1h_1p,n_det_1h2p,n_det_1h1p)
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allocate(matrix_ref_1h_1p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(matrix_ref_1h_1p_dressing_1h1p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(matrix_ref_1h_1p_dressing_1h2p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(psi_det_ref_1h_1p(N_int,2,n_det_ref_1h_1p), psi_coef_ref_1h_1p(n_det_ref_1h_1p,N_states))
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allocate(psi_det_1h2p(N_int,2,n_det_1h2p), psi_coef_1h2p(n_det_1h2p,N_states))
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allocate(psi_det_1h1p(N_int,2,n_det_1h1p), psi_coef_1h1p(n_det_1h1p,N_states))
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call give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det(n_det_ref_1h_1p,n_det_1h2p,n_det_1h1p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,&
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psi_det_1h2p,psi_coef_1h2p,psi_det_1h1p,psi_coef_1h1p)
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do i = 1, n_det_ref_1h_1p
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do j = 1, n_det_ref_1h_1p
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call i_h_j(psi_det_ref_1h_1p(1,1,i),psi_det_ref_1h_1p(1,1,j),N_int,hka)
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matrix_ref_1h_1p(i,j) = hka
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enddo
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enddo
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matrix_ref_1h_1p_dressing_1h1p = 0.d0
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matrix_ref_1h_1p_dressing_1h2p = 0.d0
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call provide_matrix_dressing_general(matrix_ref_1h_1p_dressing_1h2p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,n_det_ref_1h_1p, &
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psi_det_1h2p,psi_coef_1h2p,n_det_1h2p)
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call provide_matrix_dressing_general(matrix_ref_1h_1p_dressing_1h1p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,n_det_ref_1h_1p, &
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psi_det_1h1p,psi_coef_1h1p,n_det_1h1p)
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do i = 1, n_det_ref_1h_1p
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do j = 1, n_det_ref_1h_1p
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matrix_ref_1h_1p(i,j) += matrix_ref_1h_1p_dressing_1h2p(i,j) + matrix_ref_1h_1p_dressing_1h1p(i,j)
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enddo
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enddo
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allocate(eigenvectors(n_det_ref_1h_1p,n_det_ref_1h_1p), eigenvalues(n_det_ref_1h_1p))
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call lapack_diag(eigenvalues,eigenvectors,matrix_ref_1h_1p,n_det_ref_1h_1p,n_det_ref_1h_1p)
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!do j = 1, n_det_ref_1h_1p
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! print*,'coef = ',eigenvectors(j,1)
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!enddo
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print*,''
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print*,'-----------------------'
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print*,'-----------------------'
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print*,'e_dressed = ',eigenvalues(1)+nuclear_repulsion
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print*,'-----------------------'
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! Extract the
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integer, allocatable :: index_generator(:)
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integer :: n_det_generators_tmp,degree
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n_det_generators_tmp = 0
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allocate(index_generator(n_det_ref_1h_1p))
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do i = 1, n_det_ref_1h_1p
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do j = 1, N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,j),psi_det_ref_1h_1p(1,1,i), degree, N_int)
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if(degree == 0)then
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n_det_generators_tmp +=1
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index_generator(n_det_generators_tmp) = i
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endif
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enddo
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enddo
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if(n_det_generators_tmp .ne. n_det_generators)then
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print*,'PB !!!'
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print*,'if(n_det_generators_tmp .ne. n_det_genrators)then'
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stop
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endif
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do i = 1, N_det_generators
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print*,'psi_coef_dressed = ',eigenvectors(index_generator(i),1)
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do j = 1, N_det_generators
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dressing_matrix_1h1p(i,j) += matrix_ref_1h_1p_dressing_1h1p(index_generator(i),index_generator(j))
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dressing_matrix_1h2p(i,j) += matrix_ref_1h_1p_dressing_1h2p(index_generator(i),index_generator(j))
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enddo
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enddo
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print*,'-----------------------'
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print*,'-----------------------'
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deallocate(matrix_ref_1h_1p)
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deallocate(matrix_ref_1h_1p_dressing_1h1p)
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deallocate(matrix_ref_1h_1p_dressing_1h2p)
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deallocate(psi_det_ref_1h_1p, psi_coef_ref_1h_1p)
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deallocate(psi_det_1h2p, psi_coef_1h2p)
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deallocate(psi_det_1h1p, psi_coef_1h1p)
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deallocate(eigenvectors,eigenvalues)
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deallocate(index_generator)
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end
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subroutine all_single_for_1h(i_hole,dressing_matrix_1h1p,dressing_matrix_2h1p,dressing_matrix_extra_1h_or_1p)
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implicit none
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use bitmasks
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integer, intent(in) :: i_hole
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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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double precision, intent(inout) :: dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators)
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integer :: i,j
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n_det_max_jacobi = 50
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soft_touch n_det_max_jacobi
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call all_single
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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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double precision, allocatable :: matrix_ref_1h_1p(:,:)
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double precision, allocatable :: matrix_ref_1h_1p_dressing_1h1p(:,:)
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double precision, allocatable :: matrix_ref_1h_1p_dressing_2h1p(:,:)
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double precision, allocatable :: psi_coef_ref_1h_1p(:,:)
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double precision, allocatable :: psi_coef_1h1p(:,:)
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double precision, allocatable :: psi_coef_2h1p(:,:)
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integer(bit_kind), allocatable :: psi_det_2h1p(:,:,:)
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integer(bit_kind), allocatable :: psi_det_ref_1h_1p(:,:,:)
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integer(bit_kind), allocatable :: psi_det_1h1p(:,:,:)
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integer :: n_det_ref_1h_1p,n_det_2h1p,n_det_1h1p
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double precision :: hka
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double precision,allocatable :: eigenvectors(:,:), eigenvalues(:)
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call give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det(n_det_ref_1h_1p,n_det_2h1p,n_det_1h1p)
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allocate(matrix_ref_1h_1p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(matrix_ref_1h_1p_dressing_1h1p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(matrix_ref_1h_1p_dressing_2h1p(n_det_ref_1h_1p,n_det_ref_1h_1p))
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allocate(psi_det_ref_1h_1p(N_int,2,n_det_ref_1h_1p), psi_coef_ref_1h_1p(n_det_ref_1h_1p,N_states))
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allocate(psi_det_2h1p(N_int,2,n_det_2h1p), psi_coef_2h1p(n_det_2h1p,N_states))
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allocate(psi_det_1h1p(N_int,2,n_det_1h1p), psi_coef_1h1p(n_det_1h1p,N_states))
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call give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det(n_det_ref_1h_1p,n_det_2h1p,n_det_1h1p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,&
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psi_det_2h1p,psi_coef_2h1p,psi_det_1h1p,psi_coef_1h1p)
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do i = 1, n_det_ref_1h_1p
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do j = 1, n_det_ref_1h_1p
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call i_h_j(psi_det_ref_1h_1p(1,1,i),psi_det_ref_1h_1p(1,1,j),N_int,hka)
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matrix_ref_1h_1p(i,j) = hka
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enddo
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enddo
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matrix_ref_1h_1p_dressing_1h1p = 0.d0
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matrix_ref_1h_1p_dressing_2h1p = 0.d0
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call provide_matrix_dressing_general(matrix_ref_1h_1p_dressing_2h1p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,n_det_ref_1h_1p, &
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psi_det_2h1p,psi_coef_2h1p,n_det_2h1p)
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call provide_matrix_dressing_general(matrix_ref_1h_1p_dressing_1h1p,psi_det_ref_1h_1p,psi_coef_ref_1h_1p,n_det_ref_1h_1p, &
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psi_det_1h1p,psi_coef_1h1p,n_det_1h1p)
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do i = 1, n_det_ref_1h_1p
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do j = 1, n_det_ref_1h_1p
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matrix_ref_1h_1p(i,j) += matrix_ref_1h_1p_dressing_2h1p(i,j) + matrix_ref_1h_1p_dressing_1h1p(i,j)
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enddo
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enddo
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allocate(eigenvectors(n_det_ref_1h_1p,n_det_ref_1h_1p), eigenvalues(n_det_ref_1h_1p))
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call lapack_diag(eigenvalues,eigenvectors,matrix_ref_1h_1p,n_det_ref_1h_1p,n_det_ref_1h_1p)
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!do j = 1, n_det_ref_1h_1p
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! print*,'coef = ',eigenvectors(j,1)
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!enddo
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print*,''
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print*,'-----------------------'
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print*,'-----------------------'
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print*,'e_dressed = ',eigenvalues(1)+nuclear_repulsion
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print*,'-----------------------'
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! Extract the
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integer, allocatable :: index_generator(:)
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integer :: n_det_generators_tmp,degree
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n_det_generators_tmp = 0
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allocate(index_generator(n_det_ref_1h_1p))
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do i = 1, n_det_ref_1h_1p
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do j = 1, N_det_generators
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call get_excitation_degree(psi_det_generators(1,1,j),psi_det_ref_1h_1p(1,1,i), degree, N_int)
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if(degree == 0)then
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n_det_generators_tmp +=1
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index_generator(n_det_generators_tmp) = i
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endif
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enddo
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enddo
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if(n_det_generators_tmp .ne. n_det_generators)then
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print*,'PB !!!'
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print*,'if(n_det_generators_tmp .ne. n_det_genrators)then'
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stop
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endif
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do i = 1, N_det_generators
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print*,'psi_coef_dressed = ',eigenvectors(index_generator(i),1)
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do j = 1, N_det_generators
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dressing_matrix_1h1p(i,j) += matrix_ref_1h_1p_dressing_1h1p(index_generator(i),index_generator(j))
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dressing_matrix_2h1p(i,j) += matrix_ref_1h_1p_dressing_2h1p(index_generator(i),index_generator(j))
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enddo
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enddo
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print*,'-----------------------'
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print*,'-----------------------'
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deallocate(matrix_ref_1h_1p)
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deallocate(matrix_ref_1h_1p_dressing_1h1p)
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deallocate(matrix_ref_1h_1p_dressing_2h1p)
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deallocate(psi_det_ref_1h_1p, psi_coef_ref_1h_1p)
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deallocate(psi_det_2h1p, psi_coef_2h1p)
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deallocate(psi_det_1h1p, psi_coef_1h1p)
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deallocate(eigenvectors,eigenvalues)
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deallocate(index_generator)
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!return
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!
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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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!integer(bit_kind), allocatable :: psi_extra_1h_or_1p(:,:,:)
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!double precision, allocatable :: psi_ref_coef_out(:,:)
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!double precision, allocatable :: psi_coef_extra_1h_or_1p(:,:)
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!call all_single_no_1h_or_1p
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!call give_n_1h1p_and_n_2h1p_in_psi_det(i_hole,n_det_extra_1h_or_1p,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_extra_1h_or_1p(N_int,2,n_det_extra_1h_or_1p))
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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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!allocate(psi_coef_extra_1h_or_1p(n_det_extra_1h_or_1p,N_states))
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!call split_wf_generators_and_1h1p_and_2h1p(i_hole,n_det_extra_1h_or_1p,n_det_1h1p,n_det_2h1p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_2h1p,psi_coef_2h1p,psi_extra_1h_or_1p,psi_coef_extra_1h_or_1p)
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!do i = 1, n_det_extra_1h_or_1p
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! print*,'----'
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|
! print*,'c = ',psi_coef_extra_1h_or_1p(i,1)
|
|
! call debug_det(psi_extra_1h_or_1p(1,1,i),N_int)
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|
! print*,'----'
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|
!enddo
|
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!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)
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!print*,'Dressing 1h1p '
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|
!do j =1, N_det_generators
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|
! print*,' dressing ',dressing_matrix_1h1p(j,:)
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|
!enddo
|
|
|
|
!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)
|
|
!print*,'Dressing 2h1p '
|
|
!do j =1, N_det_generators
|
|
! print*,' dressing ',dressing_matrix_2h1p(j,:)
|
|
!enddo
|
|
|
|
!call provide_matrix_dressing_for_extra_1h_or_1p(dressing_matrix_extra_1h_or_1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
|
|
! psi_extra_1h_or_1p,psi_coef_extra_1h_or_1p,n_det_extra_1h_or_1p)
|
|
!print*,',dressing_matrix_extra_1h_or_1p'
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|
!do j =1, N_det_generators
|
|
! print*,' dressing ',dressing_matrix_extra_1h_or_1p(j,:)
|
|
!enddo
|
|
|
|
|
|
!deallocate(psi_ref_out)
|
|
!deallocate(psi_1h1p)
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|
!deallocate(psi_2h1p)
|
|
!deallocate(psi_extra_1h_or_1p)
|
|
!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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|
!deallocate(psi_coef_extra_1h_or_1p)
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|
|
|
end
|
|
|
|
|
|
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|
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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)
|
|
integer :: i,i_hole
|
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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(i_particl,dressing_matrix_1h1p,dressing_matrix_1h2p,dressing_matrix_extra_1h_or_1p)
|
|
! implicit none
|
|
! use bitmasks
|
|
! integer, intent(in ) :: i_particl
|
|
! 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)
|
|
! double precision, intent(inout) :: dressing_matrix_extra_1h_or_1p(N_det_generators,N_det_generators)
|
|
! integer :: i
|
|
! n_det_max_jacobi = 50
|
|
! soft_touch n_det_max_jacobi
|
|
!
|
|
! integer :: n_det_1h1p,n_det_1h2p,n_det_extra_1h_or_1p
|
|
! integer(bit_kind), allocatable :: psi_ref_out(:,:,:)
|
|
! integer(bit_kind), allocatable :: psi_1h1p(:,:,:)
|
|
! integer(bit_kind), allocatable :: psi_1h2p(:,:,:)
|
|
! integer(bit_kind), allocatable :: psi_extra_1h_or_1p(:,:,:)
|
|
! double precision, allocatable :: psi_ref_coef_out(:,:)
|
|
! double precision, allocatable :: psi_coef_1h1p(:,:)
|
|
! double precision, allocatable :: psi_coef_1h2p(:,:)
|
|
! double precision, allocatable :: psi_coef_extra_1h_or_1p(:,:)
|
|
!!!!call all_single_no_1h_or_1p_or_2p
|
|
! call all_single
|
|
!
|
|
! threshold_davidson = 1.d-12
|
|
! soft_touch threshold_davidson davidson_criterion
|
|
! call diagonalize_CI
|
|
! call give_n_1h1p_and_n_1h2p_in_psi_det(i_particl,n_det_extra_1h_or_1p,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_extra_1h_or_1p(N_int,2,n_det_extra_1h_or_1p))
|
|
! 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))
|
|
! allocate(psi_coef_extra_1h_or_1p(n_det_extra_1h_or_1p,N_states))
|
|
! call split_wf_generators_and_1h1p_and_1h2p(i_particl,n_det_extra_1h_or_1p,n_det_1h1p,n_det_1h2p,psi_ref_out,psi_ref_coef_out,psi_1h1p,psi_coef_1h1p,psi_1h2p,psi_coef_1h2p,psi_extra_1h_or_1p,psi_coef_extra_1h_or_1p)
|
|
! 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)
|
|
! call provide_matrix_dressing_for_extra_1h_or_1p(dressing_matrix_extra_1h_or_1p,psi_ref_out,psi_ref_coef_out,N_det_generators, &
|
|
! psi_extra_1h_or_1p,psi_coef_extra_1h_or_1p,n_det_extra_1h_or_1p)
|
|
!
|
|
! deallocate(psi_ref_out)
|
|
! deallocate(psi_1h1p)
|
|
! deallocate(psi_1h2p)
|
|
! deallocate(psi_ref_coef_out)
|
|
! deallocate(psi_coef_1h1p)
|
|
! deallocate(psi_coef_1h2p)
|
|
!
|
|
! end
|
|
|
|
|