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qp2/src/determinants/h_apply.template.f
Anthony Scemama c413f07691 Minor changes
2020-12-15 23:46:19 +01:00

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