use bitmasks BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)] implicit none integer :: i,i0 integer :: n_occ_ab(2) integer :: occ(N_int*bit_kind_size,2) call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int) ! do the closed shell determinant do i = 1, N_int ref_closed_shell_bitmask(i,1) = ref_bitmask(i,1) ref_closed_shell_bitmask(i,2) = ref_bitmask(i,2) enddo do i0 = elec_beta_num+1, elec_alpha_num i=occ(i0,1) call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int) enddo END_PROVIDER BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (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, allocatable :: array_coulomb(:),array_exchange(:) allocate (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_operator_closed_shell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j) fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j) 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_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j) fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j) 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_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j) fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j) enddo enddo deallocate(array_coulomb,array_exchange) END_PROVIDER subroutine get_single_excitation_from_fock(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 double precision :: buffer_c(mo_num),buffer_x(mo_num) do i=1, mo_num buffer_c(i) = big_array_coulomb_integrals(i,h,p) buffer_x(i) = big_array_exchange_integrals(i,h,p) enddo 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_operator_closed_shell_ref_bitmask(h,p) ! holes :: direct terms do i0 = 1, n_occ_ab_hole(1) i = occ_hole(i0,1) hij -= buffer_c(i) enddo do i0 = 1, n_occ_ab_hole(2) i = occ_hole(i0,2) hij -= buffer_c(i) enddo ! holes :: exchange terms do i0 = 1, n_occ_ab_hole(spin) i = occ_hole(i0,spin) hij += buffer_x(i) enddo ! particles :: direct terms do i0 = 1, n_occ_ab_partcl(1) i = occ_partcl(i0,1) hij += buffer_c(i) enddo do i0 = 1, n_occ_ab_partcl(2) i = occ_partcl(i0,2) hij += buffer_c(i) enddo ! particles :: exchange terms do i0 = 1, n_occ_ab_partcl(spin) i = occ_partcl(i0,spin) hij -= buffer_x(i) enddo hij = hij * phase end