mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
1209 lines
36 KiB
Fortran
1209 lines
36 KiB
Fortran
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use bitmasks
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subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator, subset, csubset
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double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
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integer, intent(in) :: iproc
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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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do l=1,N_generators_bitmask
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call generate_singles_and_doubles(delta_ij_loc,i_generator,l,subset,csubset,iproc)
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enddo
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end subroutine
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BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
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implicit none
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integer :: i,inpsisor
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psi_from_sorted_gen = 0
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do i=1,N_det
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psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i
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inpsisor = psi_det_sorted_gen_order(i)
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if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
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end do
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END_PROVIDER
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subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index, subset, csubset, iproc)
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use bitmasks
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implicit none
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BEGIN_DOC
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! TODO
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END_DOC
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double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
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integer, intent(in) :: i_generator, subset, csubset, bitmask_index
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integer, intent(in) :: iproc
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integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n
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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) :: mmask(N_int, 2)
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logical :: fullMatch, ok
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integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
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integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
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integer, allocatable :: counted(:,:), countedOrb(:,:)
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integer :: countedGlob, siz, lsiz
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integer, allocatable :: indexes_end(:,:), indexes(:,:)
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logical :: monoAdo, monoBdo
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integer :: maskInd
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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integer ,allocatable :: abuf(:), labuf(:)
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allocate(abuf(N_det*6), labuf(N_det))
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allocate(preinteresting_det(N_int,2,N_det))
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maskInd = -1
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monoAdo = .true.
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monoBdo = .true.
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! Masks adapted for MRCC
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do k=1,N_int
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hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole,bitmask_index),generators_bitmask(k,1,s_part,bitmask_index) ) )
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hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole,bitmask_index),generators_bitmask(k,2,s_part,bitmask_index) ) )
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particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part,bitmask_index),generators_bitmask(k,1,s_hole,bitmask_index)) )
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particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part,bitmask_index),generators_bitmask(k,2,s_hole,bitmask_index)) )
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enddo
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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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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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integer :: l_a, nmax
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integer, allocatable :: indices(:), exc_degree(:), iorder(:)
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allocate (indices(N_det), &
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exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
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PROVIDE psi_det_sorted_gen_order
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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_gen_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
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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), &
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psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
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enddo
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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), &
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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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indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a))
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k=k+1
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endif
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enddo
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enddo
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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), &
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psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
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enddo
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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), &
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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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indices(k) = psi_det_sorted_gen_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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k=k+1
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endif
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enddo
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enddo
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nmax=k-1
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allocate(iorder(nmax))
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do i=1,nmax
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iorder(i) = i
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enddo
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call isort(indices,iorder,nmax)
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allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), &
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interesting(0:N_det_selectors), fullinteresting(0:N_det))
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preinteresting(0) = 0
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prefullinteresting(0) = 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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end do
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if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted"
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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_gen(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(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_gen(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
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nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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if(nt <= 4) then
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if(i <= N_det_selectors) then
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preinteresting(0) += 1
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preinteresting(preinteresting(0)) = i
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do j=1,N_int
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preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i)
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preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i)
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enddo
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else if(nt <= 2) then
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prefullinteresting(0) += 1
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prefullinteresting(prefullinteresting(0)) = i
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end if
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end if
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end do
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allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
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allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
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allocate(counted(mo_num, mo_num), countedOrb(mo_num, 2))
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allocate (indexes(0:mo_num, 0:mo_num))
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allocate (indexes_end(0:mo_num, 0:mo_num))
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integer :: nb_count
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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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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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select case (N_int)
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case (1)
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mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
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mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
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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), preinteresting_det(1:2,1,ii))
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mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii))
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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), preinteresting_det(1:3,1,ii))
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mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii))
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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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end do
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case (4)
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mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii))
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mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii))
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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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end do
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case default
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii))
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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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end do
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end select
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if(nt <= 4) then
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i = preinteresting(ii)
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interesting(0) += 1
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interesting(interesting(0)) = i
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minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
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minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
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minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
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enddo
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
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fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
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fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
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enddo
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end if
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end if
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end do
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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_gen(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(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_gen(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(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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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i)
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fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i)
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do j=2,N_int
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fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i)
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|
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fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i)
|
||
|
|
enddo
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
do s2=s1,2
|
||
|
|
sp = s1
|
||
|
|
|
||
|
|
if(s1 /= s2) sp = 3
|
||
|
|
|
||
|
|
ib = 1
|
||
|
|
if(s1 == s2) ib = i1+1
|
||
|
|
monoAdo = .true.
|
||
|
|
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
|
||
|
|
|
||
|
|
h2 = hole_list(i2,s2)
|
||
|
|
call apply_hole(pmask, s2,h2, mask, ok, N_int)
|
||
|
|
banned = .false.
|
||
|
|
do j=1,mo_num
|
||
|
|
bannedOrb(j, 1) = .true.
|
||
|
|
bannedOrb(j, 2) = .true.
|
||
|
|
enddo
|
||
|
|
do s3=1,2
|
||
|
|
do i=1,N_particles(s3)
|
||
|
|
bannedOrb(particle_list(i,s3), s3) = .false.
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
if(s1 /= s2) then
|
||
|
|
if(monoBdo) then
|
||
|
|
bannedOrb(h1,s1) = .false.
|
||
|
|
end if
|
||
|
|
if(monoAdo) then
|
||
|
|
bannedOrb(h2,s2) = .false.
|
||
|
|
monoAdo = .false.
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
|
||
|
|
maskInd += 1
|
||
|
|
if(mod(maskInd, csubset) == (subset-1)) then
|
||
|
|
|
||
|
|
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
|
||
|
|
if(fullMatch) cycle
|
||
|
|
|
||
|
|
call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
|
||
|
|
call create_indexes(countedGlob, countedOrb, counted, indexes, siz)
|
||
|
|
indexes_end = indexes
|
||
|
|
|
||
|
|
|
||
|
|
if(siz > size(abuf)) stop "buffer too small in alpha_factory"
|
||
|
|
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
|
||
|
|
call alpha_callback_mask(delta_ij_loc, i_generator, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
|
||
|
|
|
||
|
|
end if
|
||
|
|
enddo
|
||
|
|
if(s1 /= s2) monoBdo = .false.
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||
|
|
integer, intent(in) :: sp, indexes(0:mo_num, 0:mo_num), siz, iproc, i_gen
|
||
|
|
integer, intent(in) :: indexes_end(0:mo_num, 0:mo_num), rabuf(*)
|
||
|
|
logical, intent(in) :: bannedOrb(mo_num,2), banned(mo_num, mo_num)
|
||
|
|
integer(bit_kind), intent(in) :: mask(N_int, 2)
|
||
|
|
integer(bit_kind) :: alpha(N_int, 2)
|
||
|
|
integer, allocatable :: labuf(:), abuf(:), iorder(:)
|
||
|
|
logical :: ok
|
||
|
|
integer :: i,j,k,s,st1,st2,st3,st4,t2
|
||
|
|
integer :: lindex(mo_num,2), lindex_end(mo_num, 2)
|
||
|
|
integer :: s1, s2, stamo
|
||
|
|
integer(bit_kind), allocatable :: det_minilist(:,:,:)
|
||
|
|
|
||
|
|
|
||
|
|
lindex = 0
|
||
|
|
lindex_end = 0
|
||
|
|
allocate(abuf(siz), labuf(N_det), iorder(siz), det_minilist(N_int, 2, N_det))
|
||
|
|
|
||
|
|
do i=1,siz
|
||
|
|
abuf(i) = psi_from_sorted_gen(rabuf(i))
|
||
|
|
end do
|
||
|
|
|
||
|
|
|
||
|
|
st1 = indexes_end(0,0)-1 !!
|
||
|
|
if(st1 > 0) then
|
||
|
|
labuf(:st1) = abuf(:st1)
|
||
|
|
do i=1,st1
|
||
|
|
det_minilist(:,:,i) = psi_det(:,:,labuf(i))
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
st1 += 1
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
s1 = 1
|
||
|
|
s2 = 2
|
||
|
|
lindex(:, 1) = indexes(1:,0)
|
||
|
|
lindex_end(:,1) = indexes_end(1:,0)-1
|
||
|
|
lindex(:, 2) = indexes(0, 1:)
|
||
|
|
lindex_end(:, 2) = indexes_end(0, 1:)-1
|
||
|
|
else if(sp == 2) then
|
||
|
|
s1 = 2
|
||
|
|
s2 = 2
|
||
|
|
lindex(:, 2) = indexes(0, 1:)
|
||
|
|
lindex_end(:, 2) = indexes_end(0, 1:)-1
|
||
|
|
else if(sp == 1) then
|
||
|
|
s1 = 1
|
||
|
|
s2 = 1
|
||
|
|
lindex(:, 1) = indexes(1:, 0)
|
||
|
|
lindex_end(:,1) = indexes_end(1:, 0)-1
|
||
|
|
end if
|
||
|
|
|
||
|
|
do i=1,mo_num
|
||
|
|
do j=1,2
|
||
|
|
if(lindex(i,j) > 0 .and. lindex_end(i,j) > lindex(i,j)) then
|
||
|
|
call isort(abuf(lindex(i,j)), iorder, lindex_end(i,j)-lindex(i,j)+1)
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
|
||
|
|
do i=1,mo_num
|
||
|
|
if(bannedOrb(i,s1)) cycle
|
||
|
|
if(lindex(i,s1) /= 0) then
|
||
|
|
st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1)
|
||
|
|
labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
|
||
|
|
do j=st1,st2-1
|
||
|
|
det_minilist(:,:,j) = psi_det(:,:,labuf(j))
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
st2 = st1
|
||
|
|
end if
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
stamo = 1
|
||
|
|
else
|
||
|
|
stamo = i+1
|
||
|
|
end if
|
||
|
|
|
||
|
|
do j=stamo,mo_num
|
||
|
|
if(bannedOrb(j,s2) .or. banned(i,j)) cycle
|
||
|
|
if(lindex(j,s2) /= 0) then
|
||
|
|
k = lindex(j,s2)
|
||
|
|
st3 = st2
|
||
|
|
t2 = st1
|
||
|
|
do while(k <= lindex_end(j,s2))
|
||
|
|
if(t2 >= st2) then
|
||
|
|
labuf(st3) = abuf(k)
|
||
|
|
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
|
||
|
|
st3 += 1
|
||
|
|
k += 1
|
||
|
|
else if(abuf(k) > labuf(t2)) then
|
||
|
|
t2 += 1
|
||
|
|
else if(abuf(k) < labuf(t2)) then
|
||
|
|
labuf(st3) = abuf(k)
|
||
|
|
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
|
||
|
|
st3 += 1
|
||
|
|
k += 1
|
||
|
|
else
|
||
|
|
k += 1
|
||
|
|
t2 += 1
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
st3 = st2
|
||
|
|
end if
|
||
|
|
|
||
|
|
if(indexes(i,j) /= 0) then
|
||
|
|
st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!!
|
||
|
|
labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !!
|
||
|
|
do k=st3, st4-1
|
||
|
|
det_minilist(:,:,k) = psi_det(:,:,labuf(k))
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
st4 = st3
|
||
|
|
end if
|
||
|
|
!APPLY PART
|
||
|
|
if(st4 > 1) then
|
||
|
|
call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
|
||
|
|
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer, intent(in) :: countedGlob, countedOrb(mo_num,2), counted(mo_num, mo_num)
|
||
|
|
integer, intent(out) :: indexes(0:mo_num, 0:mo_num), siz
|
||
|
|
integer :: tmp, i, j
|
||
|
|
|
||
|
|
indexes(0, 0) = countedGlob
|
||
|
|
indexes(0, 1:) = countedOrb(:, 2)
|
||
|
|
indexes(1:, 0) = countedOrb(:, 1)
|
||
|
|
indexes(1:, 1:) = counted(:,:)
|
||
|
|
|
||
|
|
siz = 1
|
||
|
|
|
||
|
|
do i=0, mo_num
|
||
|
|
do j=0, mo_num
|
||
|
|
if(indexes(i,j) == 0) cycle
|
||
|
|
tmp = indexes(i,j)
|
||
|
|
indexes(i,j) = siz
|
||
|
|
siz += tmp
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
siz -= 1
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
|
||
|
|
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)
|
||
|
|
integer, intent(inout) :: countedGlob, countedOrb(mo_num, 2), counted(mo_num, mo_num)
|
||
|
|
|
||
|
|
|
||
|
|
integer :: i, s, 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)
|
||
|
|
|
||
|
|
PROVIDE psi_selectors_coef_transp
|
||
|
|
countedGlob = 0
|
||
|
|
countedOrb = 0
|
||
|
|
counted = 0
|
||
|
|
|
||
|
|
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)'
|
||
|
|
!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))
|
||
|
|
end do
|
||
|
|
|
||
|
|
if(nt > 4) cycle
|
||
|
|
|
||
|
|
if (interesting(i) == i_gen) then
|
||
|
|
do s=1,2
|
||
|
|
do j=1,mo_num
|
||
|
|
if(bannedOrb(j, s)) then
|
||
|
|
if(sp == 3 .and. s == 1) then
|
||
|
|
banned(j, :, 1) = .true.
|
||
|
|
else if(sp == 3 .and. s == 2) then
|
||
|
|
banned(:, j, 1) = .true.
|
||
|
|
else if(s == sp) then
|
||
|
|
banned(j,:,1) = .true.
|
||
|
|
banned(:,j,1) = .true.
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
do j=1,mo_num
|
||
|
|
do k=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)
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
|
||
|
|
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)
|
||
|
|
|
||
|
|
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)
|
||
|
|
|
||
|
|
if (interesting(i) >= i_gen) then
|
||
|
|
if(nt == 4) then
|
||
|
|
call count_d2(counted, p, sp)
|
||
|
|
else if(nt == 3) then
|
||
|
|
call count_d1(countedOrb, p)
|
||
|
|
else
|
||
|
|
countedGlob += 1
|
||
|
|
end if
|
||
|
|
else
|
||
|
|
if(nt == 4) call past_d2(banned, p, sp)
|
||
|
|
if(nt == 3) call past_d1(bannedOrb, p)
|
||
|
|
if(nt < 3) stop "past_d0 ?"
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
|
||
|
|
do i=1,mo_num
|
||
|
|
if(bannedOrb(i,1)) countedOrb(i,1) = 0
|
||
|
|
if(bannedOrb(i,2)) countedOrb(i,2) = 0
|
||
|
|
do j=1,mo_num
|
||
|
|
if(banned(i,j,1)) counted(i,j) = 0
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
if(sp /= 3) then
|
||
|
|
countedOrb(:, mod(sp, 2)+1) = 0
|
||
|
|
end if
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting)
|
||
|
|
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)
|
||
|
|
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
|
||
|
|
integer, intent(inout) :: abuf(*)
|
||
|
|
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s
|
||
|
|
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
||
|
|
integer :: phasemask(2,N_int*bit_kind_size)
|
||
|
|
|
||
|
|
PROVIDE psi_selectors_coef_transp
|
||
|
|
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 ! interesting(0)
|
||
|
|
!i = interesting(ii)
|
||
|
|
!if (interesting(i) < 0) then
|
||
|
|
! stop 'prefetch interesting(i)'
|
||
|
|
!endif
|
||
|
|
if(interesting(i) < i_gen) cycle
|
||
|
|
|
||
|
|
|
||
|
|
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))
|
||
|
|
end do
|
||
|
|
|
||
|
|
if(nt > 4) cycle
|
||
|
|
|
||
|
|
|
||
|
|
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)
|
||
|
|
|
||
|
|
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)
|
||
|
|
|
||
|
|
if (interesting(i) >= i_gen) then
|
||
|
|
if(nt == 4) then
|
||
|
|
call get_d2(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
|
||
|
|
else if(nt == 3) then
|
||
|
|
call get_d1(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
|
||
|
|
else
|
||
|
|
abuf(indexes(0,0)) = interesting(i)
|
||
|
|
indexes(0,0) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||
|
|
integer, intent(inout) :: abuf(*)
|
||
|
|
integer, intent(in) :: i_gen
|
||
|
|
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||
|
|
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
|
||
|
|
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||
|
|
|
||
|
|
!double precision, external :: get_phase_bi
|
||
|
|
double precision, external :: mo_two_e_integral
|
||
|
|
|
||
|
|
integer :: i, j, tip, ma, mi, puti, putj
|
||
|
|
integer :: h1, h2, p1, p2, i1, i2
|
||
|
|
double precision :: hij, phase
|
||
|
|
|
||
|
|
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
||
|
|
integer, parameter :: turn2(2) = (/2, 1/)
|
||
|
|
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||
|
|
|
||
|
|
integer :: bant
|
||
|
|
integer :: phasemask(2,N_int*bit_kind_size)
|
||
|
|
bant = 1
|
||
|
|
|
||
|
|
tip = p(0,1) * p(0,2)
|
||
|
|
|
||
|
|
ma = sp
|
||
|
|
if(p(0,1) > p(0,2)) ma = 1
|
||
|
|
if(p(0,1) < p(0,2)) ma = 2
|
||
|
|
mi = mod(ma, 2) + 1
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
if(ma == 2) bant = 2
|
||
|
|
|
||
|
|
if(tip == 3) then
|
||
|
|
puti = p(1, mi)
|
||
|
|
do i = 1, 3
|
||
|
|
putj = p(i, ma)
|
||
|
|
if(banned(putj,puti,bant)) cycle
|
||
|
|
!i1 = turn3(1,i)
|
||
|
|
!i2 = turn3(2,i)
|
||
|
|
!p1 = p(i1, ma)
|
||
|
|
!p2 = p(i2, ma)
|
||
|
|
!h1 = h(1, ma)
|
||
|
|
!h2 = h(2, ma)
|
||
|
|
|
||
|
|
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||
|
|
if(ma == 1) then
|
||
|
|
abuf(indexes(putj, puti)) = i_gen
|
||
|
|
indexes(putj, puti) += 1
|
||
|
|
else
|
||
|
|
abuf(indexes(puti, putj)) = i_gen
|
||
|
|
indexes(puti, putj) += 1
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
!h1 = h(1,1)
|
||
|
|
!h2 = h(1,2)
|
||
|
|
do j = 1,2
|
||
|
|
putj = p(j, 2)
|
||
|
|
!p2 = p(turn2(j), 2)
|
||
|
|
do i = 1,2
|
||
|
|
puti = p(i, 1)
|
||
|
|
|
||
|
|
if(banned(puti,putj,bant)) cycle
|
||
|
|
!p1 = p(turn2(i), 1)
|
||
|
|
|
||
|
|
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||
|
|
|
||
|
|
abuf(indexes(puti, putj)) = i_gen
|
||
|
|
indexes(puti, putj) += 1
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
|
||
|
|
else
|
||
|
|
if(tip == 0) then
|
||
|
|
!h1 = h(1, ma)
|
||
|
|
!h2 = h(2, ma)
|
||
|
|
do i=1,3
|
||
|
|
puti = p(i, ma)
|
||
|
|
do j=i+1,4
|
||
|
|
putj = p(j, ma)
|
||
|
|
if(banned(puti,putj,1)) cycle
|
||
|
|
|
||
|
|
!i1 = turn2d(1, i, j)
|
||
|
|
!i2 = turn2d(2, i, j)
|
||
|
|
!p1 = p(i1, ma)
|
||
|
|
!p2 = p(i2, ma)
|
||
|
|
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||
|
|
abuf(indexes(puti, putj)) = i_gen
|
||
|
|
indexes(puti, putj) += 1
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
else if(tip == 3) then
|
||
|
|
!h1 = h(1, mi)
|
||
|
|
!h2 = h(1, ma)
|
||
|
|
!p1 = p(1, mi)
|
||
|
|
do i=1,3
|
||
|
|
puti = p(turn3(1,i), ma)
|
||
|
|
putj = p(turn3(2,i), ma)
|
||
|
|
if(banned(puti,putj,1)) cycle
|
||
|
|
!p2 = p(i, ma)
|
||
|
|
|
||
|
|
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||
|
|
abuf(indexes(min(puti, putj), max(puti, putj))) = i_gen
|
||
|
|
indexes(min(puti, putj), max(puti, putj)) += 1
|
||
|
|
end do
|
||
|
|
else ! tip == 4
|
||
|
|
puti = p(1, sp)
|
||
|
|
putj = p(2, sp)
|
||
|
|
if(.not. banned(puti,putj,1)) then
|
||
|
|
!p1 = p(1, mi)
|
||
|
|
!p2 = p(2, mi)
|
||
|
|
!h1 = h(1, mi)
|
||
|
|
!h2 = h(2, mi)
|
||
|
|
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||
|
|
|
||
|
|
abuf(indexes(puti, putj)) = i_gen
|
||
|
|
indexes(puti, putj) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||
|
|
integer, intent(inout) :: abuf(*)
|
||
|
|
integer,intent(in) :: i_gen
|
||
|
|
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||
|
|
integer(bit_kind) :: det(N_int, 2)
|
||
|
|
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
|
||
|
|
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||
|
|
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
|
||
|
|
!double precision, external :: get_phase_bi
|
||
|
|
double precision, external :: mo_two_e_integral
|
||
|
|
logical :: ok
|
||
|
|
|
||
|
|
logical, allocatable :: lbanned(:,:)
|
||
|
|
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||
|
|
integer :: hfix, pfix, h1, h2, p1, p2, ib
|
||
|
|
|
||
|
|
integer, parameter :: turn2(2) = (/2,1/)
|
||
|
|
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||
|
|
|
||
|
|
integer :: bant
|
||
|
|
integer :: phasemask(2,N_int*bit_kind_size)
|
||
|
|
|
||
|
|
|
||
|
|
allocate (lbanned(mo_num, 2))
|
||
|
|
lbanned = bannedOrb
|
||
|
|
|
||
|
|
do i=1, p(0,1)
|
||
|
|
lbanned(p(i,1), 1) = .true.
|
||
|
|
end do
|
||
|
|
do i=1, p(0,2)
|
||
|
|
lbanned(p(i,2), 2) = .true.
|
||
|
|
end do
|
||
|
|
|
||
|
|
ma = 1
|
||
|
|
if(p(0,2) >= 2) ma = 2
|
||
|
|
mi = turn2(ma)
|
||
|
|
|
||
|
|
bant = 1
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
!move MA
|
||
|
|
if(ma == 2) bant = 2
|
||
|
|
puti = p(1,mi)
|
||
|
|
hfix = h(1,ma)
|
||
|
|
p1 = p(1,ma)
|
||
|
|
p2 = p(2,ma)
|
||
|
|
if(.not. bannedOrb(puti, mi)) then
|
||
|
|
!tmp_row = 0d0
|
||
|
|
!do putj=1, hfix-1
|
||
|
|
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||
|
|
! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||
|
|
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||
|
|
!end do
|
||
|
|
!do putj=hfix+1, mo_num
|
||
|
|
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||
|
|
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||
|
|
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||
|
|
!end do
|
||
|
|
|
||
|
|
if(ma == 1) then
|
||
|
|
!mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
|
||
|
|
abuf(indexes(0, puti)) = i_gen
|
||
|
|
indexes(0, puti) += 1
|
||
|
|
!countedOrb(puti, 2) -= 1
|
||
|
|
else
|
||
|
|
!mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
|
||
|
|
abuf(indexes(puti, 0)) = i_gen
|
||
|
|
indexes(puti, 0) += 1
|
||
|
|
!countedOrb(puti, 1) -= 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
|
||
|
|
!MOVE MI
|
||
|
|
!pfix = p(1,mi)
|
||
|
|
!tmp_row = 0d0
|
||
|
|
!tmp_row2 = 0d0
|
||
|
|
!do puti=1,mo_num
|
||
|
|
! if(lbanned(puti,mi)) cycle
|
||
|
|
!p1 fixed
|
||
|
|
! putj = p1
|
||
|
|
!if(.not. banned(putj,puti,bant)) then
|
||
|
|
! hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||
|
|
! tmp_row(:,puti) += hij * coefs(:)
|
||
|
|
!end if
|
||
|
|
|
||
|
|
! putj = p2
|
||
|
|
!if(.not. banned(putj,puti,bant)) then
|
||
|
|
! hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||
|
|
! tmp_row2(:,puti) += hij * coefs(:)
|
||
|
|
!end if
|
||
|
|
!end do
|
||
|
|
|
||
|
|
if(mi == 1) then
|
||
|
|
if(.not. bannedOrb(p1, 2)) then
|
||
|
|
abuf(indexes(0,p1)) = i_gen
|
||
|
|
indexes(0,p1) += 1
|
||
|
|
end if
|
||
|
|
if(.not. bannedOrb(p2, 2)) then
|
||
|
|
abuf(indexes(0,p2)) = i_gen
|
||
|
|
indexes(0,p2) += 1
|
||
|
|
end if
|
||
|
|
else
|
||
|
|
if(.not. bannedOrb(p1, 1)) then
|
||
|
|
abuf(indexes(p1,0)) = i_gen
|
||
|
|
indexes(p1,0) += 1
|
||
|
|
end if
|
||
|
|
if(.not. bannedOrb(p2, 1)) then
|
||
|
|
abuf(indexes(p2,0)) = i_gen
|
||
|
|
indexes(p2,0) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
else
|
||
|
|
if(p(0,ma) == 3) then
|
||
|
|
do i=1,3
|
||
|
|
!hfix = h(1,ma)
|
||
|
|
puti = p(i, ma)
|
||
|
|
!p1 = p(turn3(1,i), ma)
|
||
|
|
!p2 = p(turn3(2,i), ma)
|
||
|
|
!tmp_row = 0d0
|
||
|
|
!do putj=1,hfix-1
|
||
|
|
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||
|
|
! hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||
|
|
! tmp_row(:,putj) += hij * coefs(:)
|
||
|
|
!end do
|
||
|
|
!do putj=hfix+1,mo_num
|
||
|
|
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||
|
|
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||
|
|
! tmp_row(:,putj) += hij * coefs(:)
|
||
|
|
!end do
|
||
|
|
|
||
|
|
!mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
|
||
|
|
!mat(:, puti, puti:) += tmp_row(:,puti:)
|
||
|
|
if(.not. bannedOrb(puti, sp)) then
|
||
|
|
if(sp == 1) then
|
||
|
|
abuf(indexes(puti, 0)) = i_gen
|
||
|
|
indexes(puti, 0) += 1
|
||
|
|
else
|
||
|
|
abuf(indexes(0, puti)) = i_gen
|
||
|
|
indexes(0, puti) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
!hfix = h(1,mi)
|
||
|
|
!pfix = p(1,mi)
|
||
|
|
p1 = p(1,ma)
|
||
|
|
p2 = p(2,ma)
|
||
|
|
!tmp_row = 0d0
|
||
|
|
!tmp_row2 = 0d0
|
||
|
|
!do puti=1,mo_num
|
||
|
|
! if(lbanned(puti,ma)) cycle
|
||
|
|
! putj = p2
|
||
|
|
!if(.not. banned(puti,putj,1)) then
|
||
|
|
! hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||
|
|
! tmp_row(:,puti) += hij * coefs(:)
|
||
|
|
!end if
|
||
|
|
|
||
|
|
! putj = p1
|
||
|
|
!if(.not. banned(puti,putj,1)) then
|
||
|
|
! hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||
|
|
! tmp_row2(:,puti) += hij * coefs(:)
|
||
|
|
!end if
|
||
|
|
!end do
|
||
|
|
if(.not. bannedOrb(p2, sp)) then
|
||
|
|
if(sp == 1) then
|
||
|
|
abuf(indexes(p2, 0)) = i_gen
|
||
|
|
indexes(p2, 0) += 1
|
||
|
|
else
|
||
|
|
abuf(indexes(0, p2)) = i_gen
|
||
|
|
indexes(0, p2) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
if(.not. bannedOrb(p1, sp)) then
|
||
|
|
if(sp == 1) then
|
||
|
|
abuf(indexes(p1, 0)) = i_gen
|
||
|
|
indexes(p1, 0) += 1
|
||
|
|
else
|
||
|
|
abuf(indexes(0, p1)) = i_gen
|
||
|
|
indexes(0, p1) += 1
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
end if
|
||
|
|
|
||
|
|
!! MONO
|
||
|
|
! if(sp == 3) then
|
||
|
|
! s1 = 1
|
||
|
|
! s2 = 2
|
||
|
|
! else
|
||
|
|
! s1 = sp
|
||
|
|
! s2 = sp
|
||
|
|
! end if
|
||
|
|
!
|
||
|
|
! do i1=1,p(0,s1)
|
||
|
|
! ib = 1
|
||
|
|
! if(s1 == s2) ib = i1+1
|
||
|
|
! do i2=ib,p(0,s2)
|
||
|
|
! p1 = p(i1,s1)
|
||
|
|
! p2 = p(i2,s2)
|
||
|
|
! if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||
|
|
! call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||
|
|
! call i_h_j(gen, det, N_int, hij)
|
||
|
|
! !mat(:, p1, p2) += coefs(:) * hij
|
||
|
|
! !!!!!!!! DUPLICTATE counted(p1, p2) !!!!!!!!!!!!!!!!!!!!
|
||
|
|
! end do
|
||
|
|
! end do
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
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_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 i=1,p(0,1)
|
||
|
|
do j=1,p(0,2)
|
||
|
|
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 count_d1(countedOrb, p)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer, intent(inout) :: countedOrb(mo_num, 2)
|
||
|
|
integer, intent(in) :: p(0:4, 2)
|
||
|
|
integer :: i,s
|
||
|
|
|
||
|
|
do s = 1, 2
|
||
|
|
do i = 1, p(0, s)
|
||
|
|
countedOrb(p(i, s), s) += 1
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
subroutine count_d2(counted, p, sp)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer, intent(inout) :: counted(mo_num, mo_num)
|
||
|
|
integer, intent(in) :: p(0:4, 2), sp
|
||
|
|
integer :: i,j
|
||
|
|
|
||
|
|
if(sp == 3) then
|
||
|
|
do i=1,p(0,1)
|
||
|
|
do j=1,p(0,2)
|
||
|
|
counted(p(i,1), p(j,2)) += 1
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
else
|
||
|
|
do i=1,p(0, sp)
|
||
|
|
do j=1,i-1
|
||
|
|
counted(p(j,sp), p(i,sp)) += 1
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
end if
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
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
|
||
|
|
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(interesting(i) < i_gen) then
|
||
|
|
fullMatch = .true.
|
||
|
|
return
|
||
|
|
end if
|
||
|
|
|
||
|
|
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 bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||
|
|
END_DOC
|
||
|
|
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
|
||
|
|
|
||
|
|
|