526 lines
18 KiB
Fortran
526 lines
18 KiB
Fortran
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subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
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integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
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integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp
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integer,intent(in) :: i_generator,iproc_in
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integer :: status(N_int*bit_kind_size, 2)
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integer :: highest, p1,p2,sp,ni,i,mi,nt,ns,k
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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
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PROVIDE N_int
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PROVIDE N_det
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$declarations
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highest = 0
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do k=1,N_int*bit_kind_size
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status(k,1) = 0
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status(k,2) = 0
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enddo
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do sp=1,2
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do ni=1,N_int
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do i=1,bit_kind_size
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if(iand(1_bit_kind,shiftr(key_in(ni, sp), (i-1))) == 0) then
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cycle
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end if
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mi = (ni-1)*bit_kind_size+i
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status(mi, sp) = int(iand(1_bit_kind,shiftr(hole_1(ni,sp),(i-1))),4)
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status(mi, sp) = status(mi, sp) + 2*int(iand(1_bit_kind,shiftr(hole_2(ni,sp),(i-1))),4)
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if(status(mi, sp) /= 0 .and. mi > highest) then
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highest = mi
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end if
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end do
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end do
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end do
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do sp=1,2
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do p1=1,highest
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if(status(p1, sp) == 0) then
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cycle
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end if
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do p2=1,highest
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if(status(p2, sp) == 0) then
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cycle
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end if
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if((status(p1, sp) == 1 .and. status(p2, sp) > 1) .or. &
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(status(p1, sp) == 2 .and. status(p2, sp) == 3) .or. &
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(status(p1, sp) == 3 .and. status(p2, sp) == 3 .and. p2 > p1)) then
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call $subroutine_diexcP(key_in, sp, p1, particl_1, sp, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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end if
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end do
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end do
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end do
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do p1=1,highest
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if(status(p1, 1) == 0) then
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cycle
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end if
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do p2=1,highest
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if(status(p2, 2) == 0) then
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cycle
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end if
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if((status(p1, 1) == 3) .or. &
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(status(p1, 1) == 1 .and. status(p2, 2) >= 2) .or. &
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(status(p1, 1) == 2 .and. status(p2, 2) /= 2)) then
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call $subroutine_diexcP(key_in, 1, p1, particl_1, 2, p2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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end if
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end do
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end do
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end subroutine
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subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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implicit none
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integer(bit_kind), intent(in) :: key_in(N_int, 2), particl_1(N_int, 2), particl_2(N_int, 2)
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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), key_mask(N_int, 2)
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integer,intent(in) :: fs1,fs2,i_generator,iproc_in, fh1,fh2
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integer(bit_kind) :: miniList(N_int, 2, N_det)
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integer :: n_minilist, n_alpha, n_beta, deg(2), i, ni, k
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$declarations
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integer(bit_kind), parameter :: one = 1_bit_kind
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do k=1,N_int
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p1_mask(k,1) = 0_bit_kind
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p1_mask(k,2) = 0_bit_kind
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p2_mask(k,1) = 0_bit_kind
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p2_mask(k,2) = 0_bit_kind
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enddo
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p1_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) = shiftl(one,iand(fh1-1,bit_kind_size-1))
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p2_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) = shiftl(one,iand(fh2-1,bit_kind_size-1))
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do k=1,N_int
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key_mask(k,1) = key_in(k,1)
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key_mask(k,2) = key_in(k,2)
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enddo
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key_mask(shiftr(fh1-1,bit_kind_shift) + 1, fs1) -= shiftl(one,iand(fh1-1,bit_kind_size-1))
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key_mask(shiftr(fh2-1,bit_kind_shift) + 1, fs2) -= shiftl(one,iand(fh2-1,bit_kind_size-1))
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call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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end subroutine
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subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in $parameters )
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use omp_lib
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all double excitations of key_in using the bit masks of holes and
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! particles.
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! Assume N_int is already provided.
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END_DOC
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integer,parameter :: size_max = $size_max
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$declarations
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integer ,intent(in) :: i_generator
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integer(bit_kind),intent(in) :: key_in(N_int,2), key_mask(N_int, 2)
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integer(bit_kind),allocatable :: keys_out(:,:,:)
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integer(bit_kind), intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
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integer(bit_kind), intent(in) :: hole_2(N_int,2), particl_2(N_int,2)
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integer, intent(in) :: iproc_in
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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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integer(bit_kind), allocatable :: hole_save(:,:)
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integer(bit_kind), allocatable :: key(:,:),hole(:,:), particle(:,:)
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integer(bit_kind), allocatable :: hole_tmp(:,:), particle_tmp(:,:)
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integer(bit_kind), allocatable :: key_union_hole_part(:)
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integer :: ii,i,jj,j,k,ispin,l
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integer, allocatable :: occ_particle(:,:), occ_hole(:,:)
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integer, allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
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integer :: kk,pp,other_spin,key_idx
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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double precision :: mo_two_e_integral
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logical :: is_a_two_holes_two_particles
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integer, allocatable :: ia_ja_pairs(:,:,:)
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integer, allocatable :: ib_jb_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer :: iproc
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integer :: jtest_vvvv
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logical :: check_double_excitation
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logical :: is_a_1h1p
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logical :: is_a_1h2p
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logical :: is_a_1h
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logical :: is_a_1p
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logical :: is_a_2p
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logical :: is_a_2h1p
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logical :: is_a_2h
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logical :: b_cycle
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logical :: yes_no
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check_double_excitation = .True.
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iproc = iproc_in
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$initialization
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$omp_parallel
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!$ iproc = omp_get_thread_num()
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allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
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key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
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particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
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occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
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occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
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$init_thread
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!!!! First couple hole particle
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do j = 1, N_int
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hole(j,1) = iand(hole_1(j,1),key_in(j,1))
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hole(j,2) = iand(hole_1(j,2),key_in(j,2))
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particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
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particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
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enddo
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call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
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call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2), &
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ib_jb_pairs(2,0:(elec_alpha_num)*mo_num))
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do ispin=1,2
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i=0
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do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
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i_a = occ_hole(ii,ispin)
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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_num)
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do jj=1,N_elec_in_key_part_1(ispin) !particle
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j_a = occ_particle(jj,ispin)
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ASSERT (j_a > 0)
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ASSERT (j_a <= mo_num)
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i += 1
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ia_ja_pairs(1,i,ispin) = i_a
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ia_ja_pairs(2,i,ispin) = j_a
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enddo
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enddo
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ia_ja_pairs(1,0,ispin) = i
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enddo
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key_idx = 0
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integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
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integer(bit_kind) :: test(N_int,2)
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double precision :: accu
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logical, allocatable :: array_pairs(:,:)
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allocate(array_pairs(mo_num,mo_num))
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accu = 0.d0
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do ispin=1,2
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other_spin = iand(ispin,1)+1
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$omp_do
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do ii=1,ia_ja_pairs(1,0,ispin)
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i_a = ia_ja_pairs(1,ii,ispin)
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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_num)
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j_a = ia_ja_pairs(2,ii,ispin)
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ASSERT (j_a > 0)
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ASSERT (j_a <= mo_num)
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hole = key_in
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k = shiftr(i_a-1,bit_kind_shift)+1
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j = i_a-shiftl(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = shiftr(j_a-1,bit_kind_shift)+1
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l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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!!!! Second couple hole particle
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do j = 1, N_int
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hole_tmp(j,1) = iand(hole_2(j,1),hole(j,1))
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hole_tmp(j,2) = iand(hole_2(j,2),hole(j,2))
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particle_tmp(j,1) = iand(xor(particl_2(j,1),hole(j,1)),particl_2(j,1))
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particle_tmp(j,2) = iand(xor(particl_2(j,2),hole(j,2)),particl_2(j,2))
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enddo
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call bitstring_to_list_ab(particle_tmp,occ_particle_tmp,N_elec_in_key_part_2,N_int)
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call bitstring_to_list_ab(hole_tmp,occ_hole_tmp,N_elec_in_key_hole_2,N_int)
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! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
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hole_save = hole
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! Build array of the non-zero integrals of second excitation
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$filter_integrals
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if (ispin == 1) then
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integer :: jjj
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i=0
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do kk = 1,N_elec_in_key_hole_2(other_spin)
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i_b = occ_hole_tmp(kk,other_spin)
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ASSERT (i_b > 0)
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ASSERT (i_b <= mo_num)
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do jjj=1,N_elec_in_key_part_2(other_spin) ! particle
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j_b = occ_particle_tmp(jjj,other_spin)
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ASSERT (j_b > 0)
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ASSERT (j_b <= mo_num)
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if (array_pairs(i_b,j_b)) then
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$filter_vvvv_excitation
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i+= 1
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ib_jb_pairs(1,i) = i_b
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ib_jb_pairs(2,i) = j_b
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endif
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enddo
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enddo
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ib_jb_pairs(1,0) = i
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do kk = 1,ib_jb_pairs(1,0)
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hole = hole_save
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i_b = ib_jb_pairs(1,kk)
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j_b = ib_jb_pairs(2,kk)
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k = shiftr(i_b-1,bit_kind_shift)+1
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j = i_b-shiftl(k-1,bit_kind_shift)-1
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hole(k,other_spin) = ibclr(hole(k,other_spin),j)
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key = hole
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k = shiftr(j_b-1,bit_kind_shift)+1
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l = j_b-shiftl(k-1,bit_kind_shift)-1
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key(k,other_spin) = ibset(key(k,other_spin),l)
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$filter2h2p_double
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$filter_only_1h1p_double
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$filter_only_1h2p_double
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$filter_only_2h2p_double
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$only_2p_double
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$only_2h_double
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$only_1h_double
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$only_1p_double
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$only_2h1p_double
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$filter_only_connected_to_hf_double
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = key(k,1)
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keys_out(k,2,key_idx) = key(k,2)
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enddo
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ASSERT (key_idx <= size_max)
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if (key_idx == size_max) then
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$keys_work
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key_idx = 0
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endif
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enddo
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endif
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! does all the single excitations of the same spin
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i=0
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do kk = 1,N_elec_in_key_hole_2(ispin)
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i_b = occ_hole_tmp(kk,ispin)
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if (i_b <= i_a.or.i_b == j_a) cycle
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ASSERT (i_b > 0)
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ASSERT (i_b <= mo_num)
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do jjj=1,N_elec_in_key_part_2(ispin) ! particule
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j_b = occ_particle_tmp(jjj,ispin)
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ASSERT (j_b > 0)
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ASSERT (j_b <= mo_num)
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if (j_b <= j_a) cycle
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if (array_pairs(i_b,j_b)) then
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$filter_vvvv_excitation
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i+= 1
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ib_jb_pairs(1,i) = i_b
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ib_jb_pairs(2,i) = j_b
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endif
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enddo
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enddo
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ib_jb_pairs(1,0) = i
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do kk = 1,ib_jb_pairs(1,0)
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hole = hole_save
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i_b = ib_jb_pairs(1,kk)
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j_b = ib_jb_pairs(2,kk)
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k = shiftr(i_b-1,bit_kind_shift)+1
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j = i_b-shiftl(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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key = hole
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k = shiftr(j_b-1,bit_kind_shift)+1
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l = j_b-shiftl(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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$filter2h2p_double
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$filter_only_1h1p_double
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$filter_only_1h2p_double
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$filter_only_2h2p_double
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$only_2p_double
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$only_2h_double
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$only_1h_double
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$only_1p_double
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$only_2h1p_double
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$filter_only_connected_to_hf_double
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key_idx += 1
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do k=1,N_int
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keys_out(k,1,key_idx) = key(k,1)
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keys_out(k,2,key_idx) = key(k,2)
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enddo
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ASSERT (key_idx <= size_max)
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if (key_idx == size_max) then
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$keys_work
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key_idx = 0
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endif
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enddo ! kk
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enddo ! ii
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$omp_enddo
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enddo ! ispin
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$keys_work
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$deinit_thread
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deallocate (ia_ja_pairs, ib_jb_pairs, &
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keys_out, hole_save, &
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key,hole, particle, hole_tmp, &
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particle_tmp, occ_particle, &
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occ_hole, occ_particle_tmp, &
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occ_hole_tmp,array_pairs,key_union_hole_part)
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$omp_end_parallel
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$finalization
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end
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subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in $parameters )
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use omp_lib
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use bitmasks
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implicit none
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BEGIN_DOC
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! Generate all single excitations of key_in using the bit masks of holes and
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! particles.
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! Assume N_int is already provided.
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END_DOC
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integer,parameter :: size_max = $size_max
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$declarations
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integer ,intent(in) :: i_generator
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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integer(bit_kind),intent(in) :: hole_1(N_int,2), particl_1(N_int,2)
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integer, intent(in) :: iproc_in
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double precision, intent(in) :: fock_diag_tmp(2,mo_num+1)
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integer(bit_kind),allocatable :: keys_out(:,:,:)
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integer(bit_kind),allocatable :: hole_save(:,:)
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integer(bit_kind),allocatable :: key(:,:),hole(:,:), particle(:,:)
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integer(bit_kind),allocatable :: hole_tmp(:,:), particle_tmp(:,:)
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integer(bit_kind),allocatable :: hole_2(:,:), particl_2(:,:)
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integer :: ii,i,jj,j,k,ispin,l
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integer,allocatable :: occ_particle(:,:), occ_hole(:,:)
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integer,allocatable :: occ_particle_tmp(:,:), occ_hole_tmp(:,:)
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integer,allocatable :: ib_jb_pairs(:,:)
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integer :: kk,pp,other_spin,key_idx
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integer :: N_elec_in_key_hole_1(2),N_elec_in_key_part_1(2)
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integer :: N_elec_in_key_hole_2(2),N_elec_in_key_part_2(2)
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logical :: is_a_two_holes_two_particles
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integer(bit_kind), allocatable :: key_union_hole_part(:)
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integer, allocatable :: ia_ja_pairs(:,:,:)
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logical, allocatable :: array_pairs(:,:)
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double precision :: diag_H_mat_elem
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integer :: iproc
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integer(bit_kind) :: key_mask(N_int, 2)
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logical :: check_double_excitation
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logical :: is_a_2h1p
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logical :: is_a_2h
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logical :: is_a_1h1p
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logical :: is_a_1h2p
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logical :: is_a_1h
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logical :: is_a_1p
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logical :: is_a_2p
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logical :: yes_no
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do k=1,N_int
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key_mask(k,1) = 0_bit_kind
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key_mask(k,2) = 0_bit_kind
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enddo
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iproc = iproc_in
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check_double_excitation = .True.
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$check_double_excitation
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$initialization
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$omp_parallel
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!$ iproc = omp_get_thread_num()
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allocate (keys_out(N_int,2,size_max), hole_save(N_int,2), &
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key(N_int,2),hole(N_int,2), particle(N_int,2), hole_tmp(N_int,2),&
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particle_tmp(N_int,2), occ_particle(N_int*bit_kind_size,2), &
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occ_hole(N_int*bit_kind_size,2), occ_particle_tmp(N_int*bit_kind_size,2),&
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occ_hole_tmp(N_int*bit_kind_size,2),key_union_hole_part(N_int))
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$init_thread
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!!!! First couple hole particle
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do j = 1, N_int
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hole(j,1) = iand(hole_1(j,1),key_in(j,1))
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hole(j,2) = iand(hole_1(j,2),key_in(j,2))
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particle(j,1) = iand(xor(particl_1(j,1),key_in(j,1)),particl_1(j,1))
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particle(j,2) = iand(xor(particl_1(j,2),key_in(j,2)),particl_1(j,2))
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enddo
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call bitstring_to_list_ab(particle,occ_particle,N_elec_in_key_part_1,N_int)
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call bitstring_to_list_ab(hole,occ_hole,N_elec_in_key_hole_1,N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_num,2))
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do ispin=1,2
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i=0
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do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
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i_a = occ_hole(ii,ispin)
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do jj=1,N_elec_in_key_part_1(ispin) !particule
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j_a = occ_particle(jj,ispin)
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i += 1
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ia_ja_pairs(1,i,ispin) = i_a
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ia_ja_pairs(2,i,ispin) = j_a
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enddo
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enddo
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ia_ja_pairs(1,0,ispin) = i
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enddo
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key_idx = 0
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integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
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integer(bit_kind) :: test(N_int,2)
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double precision :: accu
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accu = 0.d0
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do ispin=1,2
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other_spin = iand(ispin,1)+1
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$omp_do
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do ii=1,ia_ja_pairs(1,0,ispin)
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i_a = ia_ja_pairs(1,ii,ispin)
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j_a = ia_ja_pairs(2,ii,ispin)
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hole = key_in
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k = shiftr(i_a-1,bit_kind_shift)+1
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j = i_a-shiftl(k-1,bit_kind_shift)-1
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$filterhole
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = shiftr(j_a-1,bit_kind_shift)+1
|
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l_a = j_a-shiftl(k_a-1,bit_kind_shift)-1
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$filterparticle
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hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
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|
$only_2p_single
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$only_2h_single
|
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$only_1h_single
|
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$only_1p_single
|
|
$only_2h1p_single
|
|
$filter1h
|
|
$filter1p
|
|
$filter2p
|
|
$filter2h2p_single
|
|
$filter_only_1h1p_single
|
|
$filter_only_1h2p_single
|
|
$filter_only_2h2p_single
|
|
$filter_only_connected_to_hf_single
|
|
key_idx += 1
|
|
do k=1,N_int
|
|
keys_out(k,1,key_idx) = hole(k,1)
|
|
keys_out(k,2,key_idx) = hole(k,2)
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|
enddo
|
|
if (key_idx == size_max) then
|
|
$keys_work
|
|
key_idx = 0
|
|
endif
|
|
enddo ! ii
|
|
$omp_enddo
|
|
enddo ! ispin
|
|
$keys_work
|
|
$deinit_thread
|
|
deallocate (ia_ja_pairs, &
|
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keys_out, hole_save, &
|
|
key,hole, particle, hole_tmp,&
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particle_tmp, occ_particle, &
|
|
occ_hole, occ_particle_tmp,&
|
|
occ_hole_tmp,key_union_hole_part)
|
|
$omp_end_parallel
|
|
$finalization
|
|
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end
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