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https://github.com/QuantumPackage/qp2.git
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1030 lines
35 KiB
Fortran
1030 lines
35 KiB
Fortran
use bitmasks
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! ---
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subroutine select_connected(i_generator, E0, pt2_data, b, subset, csubset)
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator, subset, csubset
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double precision, intent(in) :: E0(N_states)
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type(selection_buffer), intent(inout) :: b
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type(pt2_type), intent(inout) :: pt2_data
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integer :: k, l
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integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, allocatable :: fock_diag_tmp(:,:)
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allocate(fock_diag_tmp(2,mo_num+1))
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call build_fock_tmp(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
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do k = 1, N_int
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hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
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hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator))
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
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enddo
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call select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, b, subset, csubset)
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deallocate(fock_diag_tmp)
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end subroutine select_connected
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! ---
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subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
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BEGIN_DOC
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! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted_tc
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END_DOC
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use bitmasks
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use selection_types
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implicit none
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integer, intent(in) :: i_generator, subset, csubset
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_num)
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double precision, intent(in) :: E0(N_states)
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type(pt2_type), intent(inout) :: pt2_data
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type(selection_buffer), intent(inout) :: buf
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double precision, parameter :: norm_thr = 1.d-16
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integer :: h1, h2, s1, s2, s3, i1, i2, ib, sp, k, i, j, nt, ii, sze
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integer :: maskInd
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integer :: N_holes(2), N_particles(2)
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integer :: hole_list(N_int*bit_kind_size,2)
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integer :: particle_list(N_int*bit_kind_size,2)
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integer :: l_a, nmax, idx
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integer :: nb_count, maskInd_save
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
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integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
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logical :: fullMatch, ok
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logical :: monoAdo, monoBdo
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logical :: monoBdo_save
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logical :: found
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integer, allocatable :: preinteresting(:), prefullinteresting(:)
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integer, allocatable :: interesting(:), fullinteresting(:)
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integer, allocatable :: tmp_array(:)
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integer, allocatable :: indices(:), exc_degree(:), iorder(:)
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
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double precision, allocatable :: coef_fullminilist_rev(:,:)
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double precision, allocatable :: mat(:,:,:), mat_p(:,:,:), mat_m(:,:,:)
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp
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PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
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PROVIDE banned_excitation
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monoAdo = .true.
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monoBdo = .true.
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do k = 1, N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), hole_mask(k,2))
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), particle_mask(k,1))
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), particle_mask(k,2))
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enddo
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) )
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! Pre-compute excitation degrees wrt alpha determinants
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k = 1
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do i = 1, N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,i), psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
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enddo
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! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4
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do j = 1, N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,j), psi_det_generators(1,2,i_generator), nt, N_int)
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if (nt > 2) cycle
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do l_a = psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
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i = psi_bilinear_matrix_rows(l_a)
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if(nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a))
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if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
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indices(k) = idx
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k = k + 1
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endif
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endif
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enddo
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enddo
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! Pre-compute excitation degrees wrt beta determinants
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do i = 1, N_det_beta_unique
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call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
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enddo
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! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
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! Remove also contributions < 1.d-20)
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do j = 1, N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int)
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if (nt > 1) cycle
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do l_a = psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
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i = psi_bilinear_matrix_transp_columns(l_a)
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if(exc_degree(i) < 3) cycle
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if(nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_tc_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
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indices(k) = idx
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k = k + 1
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endif
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endif
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enddo
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enddo
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deallocate(exc_degree)
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nmax = k - 1
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call isort_noidx(indices,nmax)
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! Start with 32 elements. Size will double along with the filtering.
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allocate(preinteresting(0:32), prefullinteresting(0:32), interesting(0:32), fullinteresting(0:32))
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preinteresting(:) = 0
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prefullinteresting(:) = 0
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do i = 1, N_int
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negMask(i,1) = not(psi_det_generators(i,1,i_generator))
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negMask(i,2) = not(psi_det_generators(i,2,i_generator))
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enddo
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do k = 1, nmax
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i = indices(k)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j = 2, N_int
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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enddo
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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sze = preinteresting(0)
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if(sze+1 == size(preinteresting)) then
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allocate(tmp_array(0:sze))
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tmp_array(0:sze) = preinteresting(0:sze)
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deallocate(preinteresting)
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allocate(preinteresting(0:2*sze))
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preinteresting(0:sze) = tmp_array(0:sze)
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deallocate(tmp_array)
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endif
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preinteresting(0) = sze+1
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preinteresting(sze+1) = i
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elseif(nt <= 2) then
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sze = prefullinteresting(0)
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if(sze+1 == size(prefullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = prefullinteresting(0:sze)
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deallocate(prefullinteresting)
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allocate(prefullinteresting(0:2*sze))
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prefullinteresting(0:sze) = tmp_array(0:sze)
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deallocate(tmp_array)
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endif
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prefullinteresting(0) = sze+1
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prefullinteresting(sze+1) = i
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endif
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endif
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enddo
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deallocate(indices)
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allocate( banned(mo_num, mo_num,2), bannedOrb(mo_num, 2) )
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allocate( mat(N_states, mo_num, mo_num) )
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allocate( mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num) )
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maskInd = -1
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do s1 = 1, 2
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do i1 = N_holes(s1), 1, -1 ! Generate low excitations first
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found = .False.
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monoBdo_save = monoBdo
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maskInd_save = maskInd
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do s2 = s1, 2
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2 = N_holes(s2), ib, -1
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maskInd = maskInd + 1
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if(mod(maskInd, csubset) == (subset-1)) then
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found = .True.
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end if
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enddo
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if(s1 /= s2) monoBdo = .false.
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enddo
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if (.not.found) cycle
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monoBdo = monoBdo_save
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maskInd = maskInd_save
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h1 = hole_list(i1,s1)
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call apply_hole(psi_det_generators(1,1,i_generator), s1, h1, pmask, ok, N_int)
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negMask = not(pmask)
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interesting(0) = 0
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fullinteresting(0) = 0
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do ii = 1, preinteresting(0)
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i = preinteresting(ii)
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select case(N_int)
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case(1)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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case(2)
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mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted_tc(1:2,1,i))
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mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted_tc(1:2,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
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popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
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case(3)
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mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted_tc(1:3,1,i))
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mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted_tc(1:3,2,i))
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nt = 0
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do j = 3, 1, -1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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enddo
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case(4)
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mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted_tc(1:4,1,i))
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mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted_tc(1:4,2,i))
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nt = 0
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do j = 4, 1, -1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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enddo
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case default
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted_tc(1:N_int,1,i))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted_tc(1:N_int,2,i))
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nt = 0
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do j = N_int, 1, -1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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enddo
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end select
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if(nt <= 4) then
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sze = interesting(0)
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if(sze+1 == size(interesting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = interesting(0:sze)
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deallocate(interesting)
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allocate(interesting(0:2*sze))
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interesting(0:sze) = tmp_array(0:sze)
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deallocate(tmp_array)
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endif
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interesting(0) = sze+1
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interesting(sze+1) = i
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if(nt <= 2) then
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sze = fullinteresting(0)
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if(sze+1 == size(fullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = fullinteresting(0:sze)
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deallocate(fullinteresting)
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allocate(fullinteresting(0:2*sze))
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fullinteresting(0:sze) = tmp_array(0:sze)
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deallocate(tmp_array)
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endif
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fullinteresting(0) = sze+1
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fullinteresting(sze+1) = i
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endif
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endif
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enddo
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do ii = 1, prefullinteresting(0)
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i = prefullinteresting(ii)
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nt = 0
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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if (nt > 2) cycle
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do j=N_int,2,-1
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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if (nt > 2) exit
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end do
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if(nt <= 2) then
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sze = fullinteresting(0)
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if (sze+1 == size(fullinteresting)) then
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allocate (tmp_array(0:sze))
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tmp_array(0:sze) = fullinteresting(0:sze)
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deallocate(fullinteresting)
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allocate(fullinteresting(0:2*sze))
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fullinteresting(0:sze) = tmp_array(0:sze)
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deallocate(tmp_array)
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endif
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fullinteresting(0) = sze+1
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fullinteresting(sze+1) = i
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endif
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enddo
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allocate( fullminilist (N_int, 2, fullinteresting(0)), &
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minilist (N_int, 2, interesting(0)) )
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do i = 1, fullinteresting(0)
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do k = 1, N_int
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fullminilist(k,1,i) = psi_det_sorted_tc(k,1,fullinteresting(i))
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fullminilist(k,2,i) = psi_det_sorted_tc(k,2,fullinteresting(i))
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enddo
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enddo
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do i = 1, interesting(0)
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do k = 1, N_int
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minilist(k,1,i) = psi_det_sorted_tc(k,1,interesting(i))
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minilist(k,2,i) = psi_det_sorted_tc(k,2,interesting(i))
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enddo
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enddo
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do s2 = s1, 2
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sp = s1
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if(s1 /= s2) sp = 3
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ib = 1
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if(s1 == s2) ib = i1+1
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monoAdo = .true.
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do i2 = N_holes(s2), ib, -1 ! Generate low excitations first
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h2 = hole_list(i2,s2)
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call apply_hole(pmask, s2,h2, mask, ok, N_int)
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banned(:,:,1) = banned_excitation(:,:)
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banned(:,:,2) = banned_excitation(:,:)
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do j = 1, mo_num
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bannedOrb(j, 1) = .true.
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bannedOrb(j, 2) = .true.
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enddo
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do s3 = 1, 2
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do i = 1, N_particles(s3)
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bannedOrb(particle_list(i,s3), s3) = .false.
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enddo
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enddo
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if(s1 /= s2) then
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if(monoBdo) then
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bannedOrb(h1,s1) = .false.
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endif
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if(monoAdo) then
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bannedOrb(h2,s2) = .false.
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monoAdo = .false.
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endif
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endif
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maskInd = maskInd + 1
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if(mod(maskInd, csubset) == (subset-1)) then
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_p, mat_m)
|
|
|
|
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_p, mat_m)
|
|
endif
|
|
|
|
enddo
|
|
|
|
if(s1 /= s2) monoBdo = .false.
|
|
enddo
|
|
|
|
deallocate(fullminilist, minilist)
|
|
|
|
enddo
|
|
enddo
|
|
|
|
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
|
|
deallocate(banned, bannedOrb,mat)
|
|
deallocate(mat_p, mat_m)
|
|
|
|
end subroutine select_singles_and_doubles
|
|
|
|
! ---
|
|
|
|
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
BEGIN_DOC
|
|
! Identify the determinants in det which are in the internal space. These are
|
|
! the determinants that can be produced by creating two particles on the mask.
|
|
END_DOC
|
|
|
|
integer, intent(in) :: i_gen, N
|
|
integer, intent(in) :: interesting(0:N)
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
|
|
logical, intent(inout) :: banned(mo_num, mo_num)
|
|
logical, intent(out) :: fullMatch
|
|
|
|
integer :: i, j, na, nb, list(3)
|
|
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
|
|
|
|
fullMatch = .false.
|
|
|
|
do i=1,N_int
|
|
negMask(i,1) = not(mask(i,1))
|
|
negMask(i,2) = not(mask(i,2))
|
|
end do
|
|
|
|
genl : do i=1, N
|
|
! If det(i) can't be generated by the mask, cycle
|
|
do j=1, N_int
|
|
if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
|
|
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
|
|
end do
|
|
|
|
! If det(i) < det(i_gen), it hs already been considered
|
|
if(interesting(i) < i_gen) then
|
|
fullMatch = .true.
|
|
return
|
|
end if
|
|
|
|
! Identify the particles
|
|
do j=1, N_int
|
|
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
|
|
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
|
|
end do
|
|
|
|
call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int)
|
|
call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int)
|
|
banned(list(1), list(2)) = .true.
|
|
end do genl
|
|
|
|
end subroutine spot_isinwf
|
|
|
|
! ---
|
|
|
|
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting, mat_p, mat_m)
|
|
|
|
BEGIN_DOC
|
|
! Computes the contributions A(r,s) by
|
|
! comparing the external determinant to all the internal determinants det(i).
|
|
! an applying two particles (r,s) to the mask.
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: sp, i_gen, N_sel
|
|
integer, intent(in) :: interesting(0:N_sel)
|
|
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
|
|
logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
|
|
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
|
double precision, intent(inout) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num)
|
|
|
|
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
|
|
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
|
integer(bit_kind) :: phasemask(N_int,2)
|
|
|
|
|
|
PROVIDE psi_selectors_coef_transp psi_det_sorted_tc
|
|
PROVIDE psi_selectors_rcoef_bi_orth_transp psi_selectors_lcoef_bi_orth_transp
|
|
|
|
|
|
mat = 0d0
|
|
mat_p = 0d0
|
|
mat_m = 0d0
|
|
|
|
do i = 1, N_int
|
|
negMask(i,1) = not(mask(i,1))
|
|
negMask(i,2) = not(mask(i,2))
|
|
end do
|
|
|
|
do i = 1, N_sel
|
|
if(interesting(i) < 0) then
|
|
stop 'prefetch interesting(i) and det(i)'
|
|
endif
|
|
|
|
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
|
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
|
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
|
|
|
if(nt > 4) cycle
|
|
|
|
do j = 2, N_int
|
|
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
|
|
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
|
|
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
|
enddo
|
|
|
|
if(nt > 4) cycle
|
|
|
|
if (interesting(i) == i_gen) then
|
|
if(sp == 3) then
|
|
do k = 1, mo_num
|
|
do j = 1, mo_num
|
|
banned(j,k,2) = banned(k,j,1)
|
|
enddo
|
|
enddo
|
|
else
|
|
do k = 1, mo_num
|
|
do l = k+1, mo_num
|
|
banned(l,k,1) = banned(k,l,1)
|
|
enddo
|
|
enddo
|
|
endif
|
|
endif
|
|
|
|
if (interesting(i) >= i_gen) then
|
|
|
|
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
|
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
|
|
|
call get_d3_h ( det(1,1,i), bannedOrb, banned, mat , mask, p, sp, psi_selectors_coef_transp (1, interesting(i)) )
|
|
call get_d3_htc( det(1,1,i), bannedOrb, banned, mat_m, mat_p, mask, p, sp, psi_selectors_rcoef_bi_orth_transp(1, interesting(i)) &
|
|
, psi_selectors_lcoef_bi_orth_transp(1, interesting(i)) )
|
|
|
|
!perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
|
|
!perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
|
|
!do j=2,N_int
|
|
! perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
|
|
! perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
|
|
!end do
|
|
!call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
|
|
!call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
|
|
!call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
|
|
!if(nt == 4) then
|
|
! call get_d2 (det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
! call get_pm2(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
!elseif(nt == 3) then
|
|
! call get_d1 (det(1,1,i), phasemask, bannedOrb, banned, mat , mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
! call get_pm1(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
!else
|
|
! call get_d0 (det(1,1,i), phasemask, bannedOrb, banned, mat , mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
! call get_pm0(det(1,1,i), phasemask, bannedOrb, banned, mat_p, mat_m, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
|
!endif
|
|
elseif(nt == 4) then
|
|
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
|
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
|
call past_d2(banned, p, sp)
|
|
elseif(nt == 3) then
|
|
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
|
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
|
call past_d1(bannedOrb, p)
|
|
endif
|
|
enddo
|
|
|
|
end subroutine splash_pq
|
|
|
|
! ---
|
|
|
|
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_p, mat_m)
|
|
|
|
use bitmasks
|
|
use selection_types
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator, sp, h1, h2
|
|
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
|
|
double precision, intent(in) :: mat_p(N_states, mo_num, mo_num), mat_m(N_states, mo_num, mo_num)
|
|
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
|
|
double precision, intent(in) :: fock_diag_tmp(mo_num)
|
|
double precision, intent(in) :: E0(N_states)
|
|
type(pt2_type), intent(inout) :: pt2_data
|
|
type(selection_buffer), intent(inout) :: buf
|
|
|
|
integer :: iii, s, degree
|
|
integer :: s1, s2, p1, p2, ib, j, istate, jstate
|
|
integer :: info, k , iwork(N_states+1)
|
|
integer(bit_kind) :: occ(N_int,2), n
|
|
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
|
logical :: do_cycle, ok, do_diag
|
|
double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi
|
|
double precision :: E_shift
|
|
double precision :: i_h_alpha, alpha_h_i, psi_h_alpha
|
|
double precision :: e_pert(N_states), coef(N_states)
|
|
double precision :: s_weight(N_states,N_states)
|
|
double precision :: eigvalues(N_states+1)
|
|
double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
|
|
|
|
integer, external :: number_of_holes, number_of_particles
|
|
logical, external :: is_a_two_holes_two_particles
|
|
logical, external :: is_a_1h1p
|
|
double precision, external :: diag_H_mat_elem_fock
|
|
|
|
|
|
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
|
|
|
|
do jstate = 1, N_states
|
|
do istate = 1, N_states
|
|
s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
|
|
enddo
|
|
enddo
|
|
|
|
if(sp == 3) then
|
|
s1 = 1
|
|
s2 = 2
|
|
else
|
|
s1 = sp
|
|
s2 = sp
|
|
end if
|
|
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
|
|
E_shift = 0.d0
|
|
|
|
if (h0_type == 'CFG') then
|
|
j = det_to_configuration(i_generator)
|
|
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
|
|
endif
|
|
|
|
do p1 = 1, mo_num
|
|
|
|
if(bannedOrb(p1, s1)) cycle
|
|
ib = 1
|
|
if(sp /= 3) ib = p1+1
|
|
|
|
do p2 = ib, mo_num
|
|
|
|
if(bannedOrb(p2, s2)) cycle
|
|
if(banned(p1,p2)) cycle
|
|
|
|
! TODO ??
|
|
!if(pseudo_sym)then
|
|
! if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
|
|
! w = 0.d0
|
|
! endif
|
|
!endif
|
|
|
|
! MANU: ERREUR dans les calculs puisque < I | H | J > = 0
|
|
! n'implique pas < I | H_TC | J > = 0 ??
|
|
!val = maxval(abs(mat(1:N_states, p1, p2)))
|
|
!if( val == 0d0) cycle
|
|
|
|
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
|
|
|
if(do_only_cas) then
|
|
if( number_of_particles(det) > 0 ) cycle
|
|
if( number_of_holes(det) > 0 ) cycle
|
|
endif
|
|
|
|
if(do_ddci) then
|
|
if(is_a_two_holes_two_particles(det)) cycle
|
|
endif
|
|
|
|
if(do_only_1h1p) then
|
|
if(.not.is_a_1h1p(det)) cycle
|
|
endif
|
|
|
|
if(seniority_max >= 0) then
|
|
s = 0
|
|
do k = 1, N_int
|
|
s = s + popcnt(ieor(det(k,1),det(k,2)))
|
|
enddo
|
|
if (s > seniority_max) cycle
|
|
endif
|
|
|
|
if(excitation_max >= 0) then
|
|
do_cycle = .True.
|
|
if(excitation_ref == 1) then
|
|
call get_excitation_degree(HF_bitmask, det(1,1), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_max)
|
|
elseif(excitation_ref == 2) then
|
|
do k = 1, N_dominant_dets_of_cfgs
|
|
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k), det(1,1), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_max)
|
|
enddo
|
|
endif
|
|
if(do_cycle) cycle
|
|
endif
|
|
|
|
if(excitation_alpha_max >= 0) then
|
|
do_cycle = .True.
|
|
if(excitation_ref == 1) then
|
|
call get_excitation_degree_spin(HF_bitmask, det(1,1), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_max)
|
|
elseif (excitation_ref == 2) then
|
|
do k = 1, N_dominant_dets_of_cfgs
|
|
call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k), det(1,1), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_alpha_max)
|
|
enddo
|
|
endif
|
|
if(do_cycle) cycle
|
|
endif
|
|
|
|
if(excitation_beta_max >= 0) then
|
|
do_cycle = .True.
|
|
if(excitation_ref == 1) then
|
|
call get_excitation_degree_spin(HF_bitmask, det(1,2), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_max)
|
|
elseif(excitation_ref == 2) then
|
|
do k = 1, N_dominant_dets_of_cfgs
|
|
call get_excitation_degree(dominant_dets_of_cfgs(1,2,k), det(1,2), degree, N_int)
|
|
do_cycle = do_cycle .and. (degree > excitation_beta_max)
|
|
enddo
|
|
endif
|
|
if(do_cycle) cycle
|
|
endif
|
|
|
|
|
|
w = 0.d0
|
|
|
|
e_pert = 0.d0
|
|
coef = 0.d0
|
|
do_diag = .False.
|
|
|
|
! psi_det_generators --> |i> of psi_0
|
|
! psi_coef_generators --> c_i of psi_0
|
|
!
|
|
! <alpha|H|psi_0> = \sum_i c_i <alpha|H|i>
|
|
|
|
! -------------------------------------------
|
|
! Non hermitian
|
|
! c_alpha = <alpha|H(j)|psi_0>/delta_E(alpha)
|
|
! e_alpha = c_alpha * <psi_0|H(j)|alpha>
|
|
! <alpha|H|psi_0> and <psi_0|H|alpha>
|
|
! <det|H(j)|psi_0> and transpose
|
|
! -------------------------------------------
|
|
|
|
istate = 1
|
|
call htilde_mu_mat_bi_ortho_tot(det, det, N_int, Hii)
|
|
delta_E = E0(istate) - Hii + E_shift
|
|
!delta_E = 1.d0
|
|
|
|
! call get_excitation_degree( HF_bitmask, det, degree, N_int)
|
|
|
|
! psi_h_alpha = mat_m(istate, p1, p2)
|
|
! alpha_h_psi = mat_p(istate, p1, p2)
|
|
!
|
|
psi_h_alpha = 0.d0
|
|
alpha_h_psi = 0.d0
|
|
do iii = 1, N_det
|
|
call htilde_mu_mat_bi_ortho_tot(psi_det(1,1,iii), det, N_int, i_h_alpha)
|
|
call htilde_mu_mat_bi_ortho_tot(det, psi_det(1,1,iii), N_int, alpha_h_i)
|
|
psi_h_alpha += i_h_alpha * leigvec_tc_bi_orth(iii,1)
|
|
alpha_h_psi += alpha_h_i * reigvec_tc_bi_orth(iii,1)
|
|
enddo
|
|
|
|
!if(alpha_h_psi*psi_h_alpha/delta_E.gt.1.d-10)then
|
|
! print*, 'E0,Hii,E_shift'
|
|
! print*, E0(istate), Hii, E_shift
|
|
! print*, psi_h_alpha, alpha_h_psi, delta_E
|
|
! print*, psi_h_alpha * alpha_h_psi / delta_E
|
|
! !if(Hii .lt. E0(istate)) then
|
|
! ! call debug_det(det, N_int)
|
|
! ! print*, ' |E0| < |Hii| !!!'
|
|
! ! print*, ' E0 = ', E0(istate)
|
|
! ! print*, ' Hii = ', Hii
|
|
! !endif
|
|
!endif
|
|
|
|
coef(istate) = alpha_h_psi / delta_E
|
|
e_pert(istate) = coef(istate) * psi_h_alpha
|
|
if(selection_tc == 1 )then
|
|
if(e_pert(istate).lt.0.d0)then
|
|
e_pert(istate) = 0.d0
|
|
endif
|
|
else if(selection_tc == -1)then
|
|
if(e_pert(istate).gt.0.d0)then
|
|
e_pert(istate) = 0.d0
|
|
endif
|
|
endif
|
|
|
|
|
|
!if(e_pert(istate) .gt. 1.d-15) then
|
|
! print*, 'E0,Hii,E_shift'
|
|
! print*, E0(istate), Hii, E_shift
|
|
! print*, psi_h_alpha, alpha_h_psi, delta_E
|
|
! print*, psi_h_alpha*alpha_h_psi/delta_E
|
|
!endif
|
|
|
|
! elseif(cipsi_tc == "h_tc_2x2") then
|
|
|
|
|
|
do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
|
|
|
|
do istate = 1, N_states
|
|
|
|
alpha_h_psi = mat(istate, p1, p2)
|
|
|
|
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
|
|
pt2_data % variance(istate) = pt2_data % variance(istate) + dabs(e_pert(istate))
|
|
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
|
|
|
|
select case (weight_selection)
|
|
case(5)
|
|
! Variance selection
|
|
if (h0_type == 'CFG') then
|
|
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
|
|
/ c0_weight(istate)
|
|
else
|
|
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
|
|
endif
|
|
case(6)
|
|
if (h0_type == 'CFG') then
|
|
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
|
|
/ c0_weight(istate)
|
|
else
|
|
w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
|
|
endif
|
|
case default
|
|
! Energy selection
|
|
if (h0_type == 'CFG') then
|
|
!w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
|
|
w = min(w, -dabs(e_pert(istate)) * s_weight(istate,istate)) / c0_weight(istate)
|
|
else
|
|
!w = min(w, e_pert(istate) * s_weight(istate,istate))
|
|
w = min(w, -dabs( e_pert(istate) ) * s_weight(istate,istate))
|
|
endif
|
|
endselect
|
|
enddo
|
|
|
|
if(h0_type == 'CFG') then
|
|
do k = 1, N_int
|
|
occ(k,1) = ieor(det(k,1), det(k,2))
|
|
occ(k,2) = iand(det(k,1), det(k,2))
|
|
enddo
|
|
call configuration_to_dets_size(occ, n, elec_alpha_num, N_int)
|
|
n = max(n,1)
|
|
w *= dsqrt(dble(n))
|
|
endif
|
|
|
|
if(w <= buf%mini) then
|
|
call add_to_selection_buffer(buf, det, w)
|
|
endif
|
|
|
|
enddo ! end do p2
|
|
enddo ! end do p1
|
|
|
|
end subroutine fill_buffer_double
|
|
|
|
! ---
|
|
|
|
subroutine get_mask_phase(det1, pm, Nint)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: det1(Nint,2)
|
|
integer(bit_kind), intent(out) :: pm(Nint,2)
|
|
integer(bit_kind) :: tmp1, tmp2
|
|
integer :: i
|
|
tmp1 = 0_8
|
|
tmp2 = 0_8
|
|
select case (Nint)
|
|
|
|
BEGIN_TEMPLATE
|
|
case ($Nint)
|
|
do i=1,$Nint
|
|
pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
|
|
pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
|
|
pm(i,1) = ieor(pm(i,1), tmp1)
|
|
pm(i,2) = ieor(pm(i,2), tmp2)
|
|
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
|
|
if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
|
|
end do
|
|
SUBST [ Nint ]
|
|
1;;
|
|
2;;
|
|
3;;
|
|
4;;
|
|
END_TEMPLATE
|
|
case default
|
|
do i=1,Nint
|
|
pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
|
|
pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
|
|
pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
|
|
pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
|
|
pm(i,1) = ieor(pm(i,1), tmp1)
|
|
pm(i,2) = ieor(pm(i,2), tmp2)
|
|
if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
|
|
if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
|
|
end do
|
|
end select
|
|
|
|
end subroutine get_mask_phase
|
|
|
|
! ---
|
|
|
|
subroutine past_d1(bannedOrb, p)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
logical, intent(inout) :: bannedOrb(mo_num, 2)
|
|
integer, intent(in) :: p(0:4, 2)
|
|
integer :: i,s
|
|
|
|
do s = 1, 2
|
|
do i = 1, p(0, s)
|
|
bannedOrb(p(i, s), s) = .true.
|
|
end do
|
|
end do
|
|
|
|
end subroutine past_d1
|
|
|
|
! ---
|
|
|
|
subroutine past_d2(banned, p, sp)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
logical, intent(inout) :: banned(mo_num, mo_num)
|
|
integer, intent(in) :: p(0:4, 2), sp
|
|
integer :: i,j
|
|
|
|
if(sp == 3) then
|
|
do j=1,p(0,2)
|
|
do i=1,p(0,1)
|
|
banned(p(i,1), p(j,2)) = .true.
|
|
end do
|
|
end do
|
|
else
|
|
do i=1,p(0, sp)
|
|
do j=1,i-1
|
|
banned(p(j,sp), p(i,sp)) = .true.
|
|
banned(p(i,sp), p(j,sp)) = .true.
|
|
end do
|
|
end do
|
|
end if
|
|
|
|
end subroutine past_d2
|
|
|
|
! ---
|
|
|
|
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|
|
|
BEGIN_DOC
|
|
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
|
END_DOC
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: string(Nint)
|
|
integer, intent(out) :: list(Nint*bit_kind_size)
|
|
integer, intent(out) :: n_elements
|
|
|
|
integer :: i, ishift
|
|
integer(bit_kind) :: l
|
|
|
|
n_elements = 0
|
|
ishift = 2
|
|
do i=1,Nint
|
|
l = string(i)
|
|
do while (l /= 0_bit_kind)
|
|
n_elements = n_elements+1
|
|
list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
|
|
l = iand(l,l-1_bit_kind)
|
|
enddo
|
|
ishift = ishift + bit_kind_size
|
|
enddo
|
|
|
|
end subroutine bitstring_to_list_in_selection
|
|
|
|
! ---
|
|
|