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https://github.com/QuantumPackage/qp2.git
synced 2024-06-24 06:02:26 +02:00
517 lines
18 KiB
Fortran
517 lines
18 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)]
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implicit none
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integer :: i,i0,k
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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call bitstring_to_list_ab(ref_bitmask, occ, n_occ_ab, N_int)
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! do the closed shell determinant
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do i = 1, N_int
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ref_closed_shell_bitmask(i,1) = ref_bitmask(i,1)
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ref_closed_shell_bitmask(i,2) = ref_bitmask(i,2)
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enddo
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if (is_complex) then
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!todo: check this
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do k=1,kpt_num
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call bitstring_to_list_ab(ref_bitmask_kpts(1,1,k),occ,n_occ_ab,N_int)
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do i0=elec_beta_num_kpts(k)+1,elec_alpha_num_kpts(k)
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i=occ(i0,1)
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call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int)
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enddo
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enddo
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else
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do i0 = elec_beta_num+1, elec_alpha_num
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i=occ(i0,1)
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call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int)
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_op_cshell_ref_bitmask, (mo_num, mo_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
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do i = 1, N_int
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key_virt(i,1) = full_ijkl_bitmask(i)
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key_virt(i,2) = full_ijkl_bitmask(i)
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
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enddo
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double precision, allocatable :: array_coulomb(:),array_exchange(:)
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allocate (array_coulomb(mo_num),array_exchange(mo_num))
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
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call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
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double precision :: accu
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
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enddo
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enddo
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! virt ---> virt single excitations
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do i0 = 1, n_occ_ab_virt(1)
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i=occ_virt(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
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call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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enddo
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enddo
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! docc ---> docc single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab(1)
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j = occ(j0,1)
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call get_mo_two_e_integrals_coulomb_ii(i,j,mo_num,array_coulomb,mo_integrals_map)
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call get_mo_two_e_integrals_exch_ii(i,j,mo_num,array_exchange,mo_integrals_map)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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enddo
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enddo
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deallocate(array_coulomb,array_exchange)
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END_PROVIDER
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subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
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use bitmasks
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implicit none
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integer,intent(in) :: h,p,spin
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double precision, intent(in) :: phase
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integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
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double precision, intent(out) :: hij
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integer(bit_kind) :: differences(N_int,2)
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integer(bit_kind) :: hole(N_int,2)
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integer(bit_kind) :: partcl(N_int,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_partcl(N_int*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
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integer :: i0,i
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double precision :: buffer_c(mo_num),buffer_x(mo_num)
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do i=1, mo_num
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buffer_c(i) = big_array_coulomb_integrals(i,h,p)
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buffer_x(i) = big_array_exchange_integrals(i,h,p)
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enddo
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do i = 1, N_int
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differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
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differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
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hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
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hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
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partcl(i,1) = iand(differences(i,1),det_1(i,1))
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partcl(i,2) = iand(differences(i,2),det_1(i,2))
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_op_cshell_ref_bitmask(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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hij -= buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_hole(2)
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i = occ_hole(i0,2)
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hij -= buffer_c(i)
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enddo
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! holes :: exchange terms
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do i0 = 1, n_occ_ab_hole(spin)
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i = occ_hole(i0,spin)
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hij += buffer_x(i)
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enddo
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! particles :: direct terms
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do i0 = 1, n_occ_ab_partcl(1)
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i = occ_partcl(i0,1)
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hij += buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_partcl(2)
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i = occ_partcl(i0,2)
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hij += buffer_c(i)
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enddo
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! particles :: exchange terms
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do i0 = 1, n_occ_ab_partcl(spin)
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i = occ_partcl(i0,spin)
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hij -= buffer_x(i)
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enddo
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hij = hij * phase
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end
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!============================================!
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! !
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! complex !
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! !
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!============================================!
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BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_cplx, (mo_num, mo_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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complex*16 :: accu
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call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
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do i = 1, N_int
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key_virt(i,1) = full_ijkl_bitmask(i)
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key_virt(i,2) = full_ijkl_bitmask(i)
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
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enddo
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complex*16, allocatable :: array_coulomb(:),array_exchange(:)
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allocate (array_coulomb(mo_num),array_exchange(mo_num))
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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! <ia|ja>
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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! <ia|aj>
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu + mo_one_e_integrals_complex(i,j)
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!fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(fock_op_cshell_ref_bitmask_cplx(i,j))
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enddo
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enddo
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! virt ---> virt single excitations
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do i0 = 1, n_occ_ab_virt(1)
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i=occ_virt(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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enddo
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enddo
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! docc ---> docc single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab(1)
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j = occ(j0,1)
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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enddo
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enddo
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deallocate(array_coulomb,array_exchange)
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END_PROVIDER
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subroutine get_single_excitation_from_fock_complex(det_1,det_2,h,p,spin,phase,hij)
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use bitmasks
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implicit none
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integer,intent(in) :: h,p,spin
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double precision, intent(in) :: phase
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integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
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complex*16, intent(out) :: hij
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integer(bit_kind) :: differences(N_int,2)
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integer(bit_kind) :: hole(N_int,2)
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integer(bit_kind) :: partcl(N_int,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_partcl(N_int*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
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integer :: i0,i
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complex*16 :: buffer_c(mo_num),buffer_x(mo_num)
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do i=1, mo_num
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buffer_c(i) = big_array_coulomb_integrals_complex(i,h,p)
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buffer_x(i) = big_array_exchange_integrals_complex(i,h,p)
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enddo
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do i = 1, N_int
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differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
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differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
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hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
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hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
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partcl(i,1) = iand(differences(i,1),det_1(i,1))
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partcl(i,2) = iand(differences(i,2),det_1(i,2))
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_op_cshell_ref_bitmask_cplx(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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hij -= buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_hole(2)
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i = occ_hole(i0,2)
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hij -= buffer_c(i)
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enddo
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! holes :: exchange terms
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do i0 = 1, n_occ_ab_hole(spin)
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i = occ_hole(i0,spin)
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hij += buffer_x(i)
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enddo
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! particles :: direct terms
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do i0 = 1, n_occ_ab_partcl(1)
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i = occ_partcl(i0,1)
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hij += buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_partcl(2)
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i = occ_partcl(i0,2)
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hij += buffer_c(i)
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enddo
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! particles :: exchange terms
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do i0 = 1, n_occ_ab_partcl(spin)
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i = occ_partcl(i0,spin)
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hij -= buffer_x(i)
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enddo
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hij = hij * phase
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end
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!============================================!
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! !
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! kpts !
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! !
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!============================================!
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BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask_kpts, (N_int,2,kpt_num)]
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implicit none
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integer :: i,k
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do k = 1, kpt_num
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do i = 1, N_int
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ref_closed_shell_bitmask_kpts(i,1,k) = iand(ref_closed_shell_bitmask(i,1),kpts_bitmask(i,k))
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ref_closed_shell_bitmask_kpts(i,2,k) = iand(ref_closed_shell_bitmask(i,2),kpts_bitmask(i,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_kpts, (mo_num_per_kpt, mo_num_per_kpt,kpt_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k,kblock,kvirt
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integer :: i_i, i_j, i_k, kocc
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integer :: n_occ_ab(2,kpt_num)
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integer :: occ(N_int*bit_kind_size,2,kpt_num)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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complex*16 :: accu
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complex*16, allocatable :: array_coulomb(:),array_exchange(:)
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do kblock = 1,kpt_num
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call bitstring_to_list_ab(ref_closed_shell_bitmask_kpts(1,1,kblock), &
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occ(1,1,kblock), n_occ_ab(1,kblock), N_int)
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enddo
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allocate (array_coulomb(mo_num_per_kpt),array_exchange(mo_num_per_kpt))
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do kblock = 1,kpt_num
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! get virt orbs for this kpt
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do i = 1, N_int
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key_virt(i,1) = iand(full_ijkl_bitmask(i),kpts_bitmask(i,kblock))
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key_virt(i,2) = iand(full_ijkl_bitmask(i),kpts_bitmask(i,kblock))
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask_kpts(i,1,kblock))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask_kpts(i,2,kblock))
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enddo
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do i0 = 1, n_occ_ab(1,kblock)
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i=occ(i0,1,kblock)
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i_i = mod(i-1,mo_num_per_kpt)+1
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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i_j = mod(j-1,mo_num_per_kpt)+1
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accu = (0.d0,0.d0)
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do kocc = 1,kpt_num
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! <ia|ja>
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array_coulomb(1:mo_num_per_kpt) = big_array_coulomb_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
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! <ia|aj>
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array_exchange(1:mo_num_per_kpt) = big_array_exchange_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
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do k0 = 1, n_occ_ab(1,kocc)
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k = occ(k0,1,kocc)
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i_k = mod(k-1,mo_num_per_kpt)+1
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accu += 2.d0 * array_coulomb(i_k) - array_exchange(i_k)
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|
enddo
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|
enddo
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fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock) = accu + mo_one_e_integrals_kpts(i_i,i_j,kblock)
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!fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
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fock_op_cshell_ref_bitmask_kpts(i_j,i_i,kblock) = dconjg(fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock))
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|
enddo
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|
enddo
|
|
|
|
! virt ---> virt single excitations
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do i0 = 1, n_occ_ab_virt(1)
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|
i=occ_virt(i0,1)
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|
i_i = mod(i-1,mo_num_per_kpt)+1
|
|
do j0 = 1, n_occ_ab_virt(1)
|
|
j = occ_virt(j0,1)
|
|
i_j = mod(j-1,mo_num_per_kpt)+1
|
|
accu = (0.d0,0.d0)
|
|
do kocc = 1,kpt_num
|
|
array_coulomb(1:mo_num_per_kpt) = big_array_coulomb_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
|
|
array_exchange(1:mo_num_per_kpt) = big_array_exchange_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
|
|
do k0 = 1, n_occ_ab(1,kocc)
|
|
k = occ(k0,1,kocc)
|
|
i_k = mod(k-1,mo_num_per_kpt)+1
|
|
accu += 2.d0 * array_coulomb(i_k) - array_exchange(i_k)
|
|
enddo
|
|
enddo
|
|
fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock) = accu + mo_one_e_integrals_kpts(i_i,i_j,kblock)
|
|
fock_op_cshell_ref_bitmask_kpts(i_j,i_i,kblock) = dconjg(fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock))
|
|
enddo
|
|
enddo
|
|
|
|
! docc ---> docc single excitations
|
|
do i0 = 1, n_occ_ab(1,kblock)
|
|
i=occ(i0,1,kblock)
|
|
i_i = mod(i-1,mo_num_per_kpt)+1
|
|
do j0 = 1, n_occ_ab(1,kblock)
|
|
j = occ(j0,1,kblock)
|
|
i_j = mod(j-1,mo_num_per_kpt)+1
|
|
accu = (0.d0,0.d0)
|
|
do kocc = 1,kpt_num
|
|
array_coulomb(1:mo_num_per_kpt) = big_array_coulomb_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
|
|
array_exchange(1:mo_num_per_kpt) = big_array_exchange_integrals_kpts(1:mo_num_per_kpt,kocc,i_i,i_j,kblock)
|
|
do k0 = 1, n_occ_ab(1,kocc)
|
|
k = occ(k0,1,kocc)
|
|
i_k = mod(k-1,mo_num_per_kpt)+1
|
|
accu += 2.d0 * array_coulomb(i_k) - array_exchange(i_k)
|
|
enddo
|
|
enddo
|
|
fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock) = accu + mo_one_e_integrals_kpts(i_i,i_j,kblock)
|
|
fock_op_cshell_ref_bitmask_kpts(i_j,i_i,kblock) = dconjg(fock_op_cshell_ref_bitmask_kpts(i_i,i_j,kblock))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
deallocate(array_coulomb,array_exchange)
|
|
|
|
END_PROVIDER
|
|
|
|
subroutine get_single_excitation_from_fock_kpts(det_1,det_2,ih,ip,spin,phase,hij)
|
|
use bitmasks
|
|
!called by i_h_j{,_s2,_single_spin}_complex
|
|
! ih, ip are indices in total mo list (not per kpt)
|
|
implicit none
|
|
integer,intent(in) :: ih,ip,spin
|
|
double precision, intent(in) :: phase
|
|
integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
|
|
complex*16, 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,h,p
|
|
integer :: ki,khp,kh
|
|
complex*16 :: buffer_c(mo_num_per_kpt),buffer_x(mo_num_per_kpt)
|
|
|
|
call get_kpt_idx_mo(ip,khp,p)
|
|
call get_kpt_idx_mo(ih,kh,h)
|
|
ASSERT (kh==khp)
|
|
!todo: omp kpts
|
|
hij = fock_op_cshell_ref_bitmask_kpts(h,p,khp)
|
|
do ki=1,kpt_num
|
|
do i=1, mo_num_per_kpt
|
|
!<hi|pi>
|
|
buffer_c(i) = big_array_coulomb_integrals_kpts(i,ki,h,p,khp)
|
|
!<hi|ip>
|
|
buffer_x(i) = big_array_exchange_integrals_kpts(i,ki,h,p,khp)
|
|
enddo
|
|
do i = 1, N_int
|
|
!holes in ref, not in det1
|
|
!part in det1, not in ref
|
|
differences(i,1) = iand(xor(det_1(i,1),ref_closed_shell_bitmask(i,1)),kpts_bitmask(i,ki))
|
|
differences(i,2) = iand(xor(det_1(i,2),ref_closed_shell_bitmask(i,2)),kpts_bitmask(i,ki))
|
|
!differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask_kpts(i,1,ki))
|
|
!differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask_kpts(i,2,ki))
|
|
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask_kpts(i,1,ki))
|
|
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask_kpts(i,2,ki))
|
|
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)
|
|
! holes :: direct terms
|
|
do i0 = 1, n_occ_ab_hole(1)
|
|
i = occ_hole(i0,1) - (ki-1)*mo_num_per_kpt
|
|
hij -= buffer_c(i)
|
|
enddo
|
|
do i0 = 1, n_occ_ab_hole(2)
|
|
i = occ_hole(i0,2) - (ki-1)*mo_num_per_kpt
|
|
hij -= buffer_c(i)
|
|
enddo
|
|
|
|
! holes :: exchange terms
|
|
do i0 = 1, n_occ_ab_hole(spin)
|
|
i = occ_hole(i0,spin) - (ki-1)*mo_num_per_kpt
|
|
hij += buffer_x(i)
|
|
enddo
|
|
|
|
! particles :: direct terms
|
|
do i0 = 1, n_occ_ab_partcl(1)
|
|
i = occ_partcl(i0,1) - (ki-1)*mo_num_per_kpt
|
|
hij += buffer_c(i)
|
|
enddo
|
|
do i0 = 1, n_occ_ab_partcl(2)
|
|
i = occ_partcl(i0,2) - (ki-1)*mo_num_per_kpt
|
|
hij += buffer_c(i)
|
|
enddo
|
|
|
|
! particles :: exchange terms
|
|
do i0 = 1, n_occ_ab_partcl(spin)
|
|
i = occ_partcl(i0,spin) - (ki-1)*mo_num_per_kpt
|
|
hij -= buffer_x(i)
|
|
enddo
|
|
enddo
|
|
hij = hij * phase
|
|
|
|
end
|
|
|