2014-05-13 13:57:58 +02:00
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subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2 $parameters )
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use omp_lib
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use bitmasks
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implicit none
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2014-05-17 14:20:55 +02:00
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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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2014-05-21 16:37:54 +02:00
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integer,parameter :: size_max = $size_max
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2014-05-13 13:57:58 +02:00
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$declarations
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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integer(bit_kind),allocatable :: keys_out(:,:,:)
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double precision, allocatable :: hij_tab(:)
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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(bit_kind) :: hole_save(N_int,2)
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integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
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integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
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integer :: ii,i,jj,j,k,ispin,l
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integer :: occ_particle(N_int*bit_kind_size,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_particle_tmp(N_int*bit_kind_size,2)
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integer :: occ_hole_tmp(N_int*bit_kind_size,2)
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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 :: hij_elec, mo_bielec_integral, thresh
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integer, allocatable :: ia_ja_pairs(:,:,:)
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2014-05-17 14:20:55 +02:00
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double precision :: diag_H_mat_elem
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2014-05-24 02:39:18 +02:00
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integer :: iproc
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2014-05-13 13:57:58 +02:00
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$set_i_H_j_threshold
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$initialization
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2014-05-24 02:39:18 +02:00
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iproc = 0
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2014-05-13 13:57:58 +02:00
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$omp_parallel
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2014-05-25 01:18:41 +02:00
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!$ iproc = omp_get_thread_num()
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2014-05-13 13:57:58 +02:00
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allocate (keys_out(N_int,2,size_max),hij_tab(size_max))
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!print*,'key_in !!'
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!call print_key(key_in)
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!print*,'hole_1, particl_1'
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!call print_key(hole_1)
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!call print_key(particl_1)
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!print*,'hole_2, particl_2'
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!call print_key(hole_2)
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!call print_key(particl_2)
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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(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
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call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
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call bitstring_to_list(hole(1,1),occ_hole(1,1),N_elec_in_key_hole_1(1),N_int)
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call bitstring_to_list(hole(1,2),occ_hole(1,2),N_elec_in_key_hole_1(2),N_int)
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allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_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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ASSERT (i_a > 0)
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ASSERT (i_a <= mo_tot_num)
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2014-05-25 01:18:41 +02:00
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2014-05-13 13:57:58 +02:00
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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_tot_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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accu = 0.d0
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hij_elec = 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_tot_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_tot_num)
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hole = key_in
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k = ishft(i_a-1,-bit_kind_shift)+1
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j = i_a-ishft(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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k_a = ishft(j_a-1,-bit_kind_shift)+1
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l_a = j_a-ishft(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(particle_tmp(1,1),occ_particle_tmp(1,1),N_elec_in_key_part_2(1),N_int)
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call bitstring_to_list(particle_tmp(1,2),occ_particle_tmp(1,2),N_elec_in_key_part_2(2),N_int)
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call bitstring_to_list(hole_tmp (1,1),occ_hole_tmp (1,1),N_elec_in_key_hole_2(1),N_int)
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call bitstring_to_list(hole_tmp (1,2),occ_hole_tmp (1,2),N_elec_in_key_hole_2(2),N_int)
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! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : mono exc :: orb(i_a,ispin) --> orb(j_a,ispin)
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hole_save = hole
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if (ispin == 1) then
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integer :: jjj
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do kk = 1,N_elec_in_key_hole_2(other_spin)
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hole = hole_save
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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_tot_num)
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k = ishft(i_b-1,-bit_kind_shift)+1
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j = i_b-ishft(k-1,bit_kind_shift)-1
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hole(k,other_spin) = ibclr(hole(k,other_spin),j)
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do jjj=1,N_elec_in_key_part_2(other_spin) ! particule
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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_tot_num)
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if(dabs( mo_bielec_integral(j_a,j_b,i_a,i_b))<thresh)cycle
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key = hole
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,other_spin) = ibset(key(k,other_spin),l)
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2014-05-25 01:18:41 +02:00
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! call i_H_j(key,key_in,N_int,hij_elec)
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! if(dabs(hij_elec)>=thresh) then
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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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hij_tab(key_idx) = hij_elec
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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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! endif
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2014-05-13 13:57:58 +02:00
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enddo
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enddo
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endif
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! does all the mono excitations of the same spin
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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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ASSERT (i_b > 0)
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ASSERT (i_b <= mo_tot_num)
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if (i_b <= i_a.or.i_b == j_a) cycle
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hole = hole_save
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k = ishft(i_b-1,-bit_kind_shift)+1
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j = i_b-ishft(k-1,bit_kind_shift)-1
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hole(k,ispin) = ibclr(hole(k,ispin),j)
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do jjj=1,N_elec_in_key_part_2(ispin)
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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_tot_num)
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if (j_b <= j_a) cycle
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if(dabs( mo_bielec_integral(j_a,j_b,i_b,i_a))<thresh)cycle
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key = hole
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k = ishft(j_b-1,-bit_kind_shift)+1
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l = j_b-ishft(k-1,bit_kind_shift)-1
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key(k,ispin) = ibset(key(k,ispin),l)
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!! a^((+)_j_b(ispin) a_i_b(ispin) : mono exc :: orb(i_b,ispin) --> orb(j_b,ispin)
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2014-05-25 01:18:41 +02:00
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! call i_H_j(key,key_in,N_int,hij_elec)
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! if(dabs(hij_elec)>=thresh) then
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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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hij_tab(key_idx) = hij_elec
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ASSERT (key_idx <= size_max)
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if (key_idx == size_max) then
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$keys_work
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key_idx = 0
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endif
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! endif
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2014-05-13 13:57:58 +02:00
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enddo
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enddo! kk
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enddo ! ii
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$omp_enddo
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enddo ! ispin
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2014-05-24 02:39:18 +02:00
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$keys_work
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2014-05-13 13:57:58 +02:00
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deallocate (keys_out,hij_tab,ia_ja_pairs)
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$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 $parameters )
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use omp_lib
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use bitmasks
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implicit none
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2014-05-17 14:20:55 +02:00
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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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2014-05-21 16:37:54 +02:00
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integer,parameter :: size_max = $size_max
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2014-05-13 13:57:58 +02:00
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$declarations
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integer(bit_kind),intent(in) :: key_in(N_int,2)
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integer(bit_kind),allocatable :: keys_out(:,:,:)
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double precision, allocatable :: hij_tab(:)
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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) :: hole_2(N_int,2), particl_2(N_int,2)
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integer(bit_kind) :: hole_save(N_int,2)
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integer(bit_kind) :: key(N_int,2),hole(N_int,2), particle(N_int,2)
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integer(bit_kind) :: hole_tmp(N_int,2), particle_tmp(N_int,2)
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integer :: ii,i,jj,j,k,ispin,l
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integer :: occ_particle(N_int*bit_kind_size,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_particle_tmp(N_int*bit_kind_size,2)
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integer :: occ_hole_tmp(N_int*bit_kind_size,2)
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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 :: hij_elec, thresh
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integer, allocatable :: ia_ja_pairs(:,:,:)
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2014-05-17 14:20:55 +02:00
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double precision :: diag_H_mat_elem
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2014-05-24 02:39:18 +02:00
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integer :: iproc
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2014-05-13 13:57:58 +02:00
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$set_i_H_j_threshold
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$initialization
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2014-05-24 02:39:18 +02:00
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iproc = 0
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2014-05-13 13:57:58 +02:00
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$omp_parallel
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2014-05-25 01:18:41 +02:00
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!$ iproc = omp_get_thread_num()
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2014-05-13 13:57:58 +02:00
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allocate (keys_out(N_int,2,size_max),hij_tab(size_max))
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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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|
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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
|
2014-05-25 01:18:41 +02:00
|
|
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|
2014-05-13 13:57:58 +02:00
|
|
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call bitstring_to_list(particle(1,1),occ_particle(1,1),N_elec_in_key_part_1(1),N_int)
|
|
|
|
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call bitstring_to_list(particle(1,2),occ_particle(1,2),N_elec_in_key_part_1(2),N_int)
|
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|
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call bitstring_to_list(hole (1,1),occ_hole (1,1),N_elec_in_key_hole_1(1),N_int)
|
|
|
|
|
call bitstring_to_list(hole (1,2),occ_hole (1,2),N_elec_in_key_hole_1(2),N_int)
|
|
|
|
|
allocate (ia_ja_pairs(2,0:(elec_alpha_num)*mo_tot_num,2))
|
2014-05-25 01:18:41 +02:00
|
|
|
|
2014-05-13 13:57:58 +02:00
|
|
|
do ispin=1,2
|
|
|
|
|
i=0
|
|
|
|
|
do ii=N_elec_in_key_hole_1(ispin),1,-1 ! hole
|
|
|
|
|
i_a = occ_hole(ii,ispin)
|
|
|
|
|
do jj=1,N_elec_in_key_part_1(ispin) !particule
|
|
|
|
|
j_a = occ_particle(jj,ispin)
|
|
|
|
|
i += 1
|
|
|
|
|
ia_ja_pairs(1,i,ispin) = i_a
|
|
|
|
|
ia_ja_pairs(2,i,ispin) = j_a
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
ia_ja_pairs(1,0,ispin) = i
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
key_idx = 0
|
|
|
|
|
|
|
|
|
|
integer :: i_a,j_a,i_b,j_b,k_a,l_a,k_b,l_b
|
|
|
|
|
integer(bit_kind) :: test(N_int,2)
|
|
|
|
|
double precision :: accu
|
|
|
|
|
accu = 0.d0
|
|
|
|
|
do ispin=1,2
|
|
|
|
|
other_spin = iand(ispin,1)+1
|
|
|
|
|
$omp_do
|
|
|
|
|
do ii=1,ia_ja_pairs(1,0,ispin)
|
|
|
|
|
i_a = ia_ja_pairs(1,ii,ispin)
|
|
|
|
|
j_a = ia_ja_pairs(2,ii,ispin)
|
|
|
|
|
hole = key_in
|
|
|
|
|
k = ishft(i_a-1,-bit_kind_shift)+1
|
|
|
|
|
j = i_a-ishft(k-1,bit_kind_shift)-1
|
|
|
|
|
hole(k,ispin) = ibclr(hole(k,ispin),j)
|
|
|
|
|
k_a = ishft(j_a-1,-bit_kind_shift)+1
|
|
|
|
|
l_a = j_a-ishft(k_a-1,bit_kind_shift)-1
|
|
|
|
|
hole(k_a,ispin) = ibset(hole(k_a,ispin),l_a)
|
2014-05-21 16:37:54 +02:00
|
|
|
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)
|
|
|
|
|
enddo
|
|
|
|
|
hij_tab(key_idx) = hij_elec
|
|
|
|
|
if (key_idx == size_max) then
|
2014-05-24 02:39:18 +02:00
|
|
|
$keys_work
|
2014-05-21 16:37:54 +02:00
|
|
|
key_idx = 0
|
|
|
|
|
endif
|
2014-05-13 13:57:58 +02:00
|
|
|
enddo ! ii
|
|
|
|
|
$omp_enddo
|
|
|
|
|
enddo ! ispin
|
2014-05-24 02:39:18 +02:00
|
|
|
$keys_work
|
2014-05-13 13:57:58 +02:00
|
|
|
deallocate (keys_out,hij_tab,ia_ja_pairs)
|
|
|
|
|
$omp_end_parallel
|
|
|
|
|
$finalization
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
2014-05-25 01:18:41 +02:00
|
|
|
|
|
|
|
|
subroutine $subroutine($params_main)
|
|
|
|
|
implicit none
|
|
|
|
|
use bitmasks
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Calls H_apply on the HF determinant and selects all connected single and double
|
|
|
|
|
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
$decls_main
|
|
|
|
|
|
|
|
|
|
PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
|
|
|
|
|
integer :: imask
|
|
|
|
|
|
|
|
|
|
do imask=1,N_det_generators
|
|
|
|
|
call $subroutine_monoexc(psi_generators(1,1,imask), &
|
|
|
|
|
generators_bitmask(1,1,s_hole ,i_bitmask_gen), &
|
|
|
|
|
generators_bitmask(1,1,s_part ,i_bitmask_gen) &
|
|
|
|
|
$params_post)
|
|
|
|
|
call $subroutine_diexc(psi_generators(1,1,imask), &
|
|
|
|
|
generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
|
|
|
|
|
generators_bitmask(1,1,d_part1,i_bitmask_gen), &
|
|
|
|
|
generators_bitmask(1,1,d_hole2,i_bitmask_gen), &
|
|
|
|
|
generators_bitmask(1,1,d_part2,i_bitmask_gen) &
|
|
|
|
|
$params_post)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
$copy_buffer
|
|
|
|
|
$generate_psi_guess
|
|
|
|
|
SOFT_TOUCH psi_det psi_coef
|
|
|
|
|
|
|
|
|
|
end
|
|
|
|
|
|
