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qp2/src/determinants/single_excitation_two_e.irp.f
2019-02-04 23:51:09 +01:00

137 lines
4.5 KiB
Fortran

use bitmasks
subroutine single_excitation_wee(det_1,det_2,h,p,spin,phase,hij)
use bitmasks
implicit none
integer,intent(in) :: h,p,spin
double precision, intent(in) :: phase
integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
double precision, intent(out) :: hij
integer(bit_kind) :: differences(N_int,2)
integer(bit_kind) :: hole(N_int,2)
integer(bit_kind) :: partcl(N_int,2)
integer :: occ_hole(N_int*bit_kind_size,2)
integer :: occ_partcl(N_int*bit_kind_size,2)
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
integer :: i0,i
do i = 1, N_int
differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
partcl(i,1) = iand(differences(i,1),det_1(i,1))
partcl(i,2) = iand(differences(i,2),det_1(i,2))
enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hij = fock_wee_closed_shell(h,p)
! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1)
hij -= big_array_coulomb_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_hole(2)
i = occ_hole(i0,2)
hij -= big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! holes :: exchange terms
do i0 = 1, n_occ_ab_hole(spin)
i = occ_hole(i0,spin)
hij += big_array_exchange_integrals(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
! particles :: direct terms
do i0 = 1, n_occ_ab_partcl(1)
i = occ_partcl(i0,1)
hij += big_array_coulomb_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
do i0 = 1, n_occ_ab_partcl(2)
i = occ_partcl(i0,2)
hij += big_array_coulomb_integrals(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
enddo
! particles :: exchange terms
do i0 = 1, n_occ_ab_partcl(spin)
i = occ_partcl(i0,spin)
hij -= big_array_exchange_integrals(i,h,p)!get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
enddo
hij = hij * phase
end
BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
implicit none
integer :: i0,j0,i,j,k0,k
integer :: n_occ_ab(2)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab_virt(2)
integer :: occ_virt(N_int*bit_kind_size,2)
integer(bit_kind) :: key_test(N_int)
integer(bit_kind) :: key_virt(N_int,2)
call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
do i = 1, N_int
key_virt(i,1) = full_ijkl_bitmask(i)
key_virt(i,2) = full_ijkl_bitmask(i)
key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
enddo
double precision :: array_coulomb(mo_num),array_exchange(mo_num)
call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
! docc ---> virt single excitations
do i0 = 1, n_occ_ab(1)
i=occ(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
double precision :: accu
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_wee_closed_shell(i,j) = accu
fock_wee_closed_shell(j,i) = accu
enddo
enddo
! virt ---> virt single excitations
do i0 = 1, n_occ_ab_virt(1)
i=occ_virt(i0,1)
do j0 = 1, n_occ_ab_virt(1)
j = occ_virt(j0,1)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_wee_closed_shell(i,j) = accu
fock_wee_closed_shell(j,i) = accu
enddo
enddo
! docc ---> docc single excitations
do i0 = 1, n_occ_ab(1)
i=occ(i0,1)
do j0 = 1, n_occ_ab(1)
j = occ(j0,1)
call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
accu = 0.d0
do k0 = 1, n_occ_ab(1)
k = occ(k0,1)
accu += 2.d0 * array_coulomb(k) - array_exchange(k)
enddo
fock_wee_closed_shell(i,j) = accu
fock_wee_closed_shell(j,i) = accu
enddo
enddo
END_PROVIDER