137 lines
4.5 KiB
Fortran
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
|
|
|
|
|