mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 07:22:03 +02:00
772 lines
30 KiB
Fortran
772 lines
30 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
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implicit none
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integer :: i,j
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double precision :: contrib
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fock_3_mat = 0.d0
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if(.not.bi_ortho .and. three_body_h_tc) then
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call give_fock_ia_three_e_total(1, 1, contrib)
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!! !$OMP PARALLEL &
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!! !$OMP DEFAULT (NONE) &
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!! !$OMP PRIVATE (i,j,m,integral) &
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!! !$OMP SHARED (mo_num,three_body_3_index)
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!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
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do i = 1, mo_num
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do j = 1, mo_num
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call give_fock_ia_three_e_total(j,i,contrib)
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fock_3_mat(j,i) = -contrib
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enddo
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enddo
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!else if(bi_ortho.and.three_body_h_tc) then
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!! !$OMP END DO
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!! !$OMP END PARALLEL
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!! do i = 1, mo_num
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!! do j = 1, i-1
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!! mat_three(j,i) = mat_three(i,j)
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!! enddo
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!! enddo
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endif
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END_PROVIDER
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subroutine give_fock_ia_three_e_total(i,a,contrib)
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implicit none
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BEGIN_DOC
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! contrib is the TOTAL (same spins / opposite spins) contribution from the three body term to the Fock operator
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!
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END_DOC
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integer, intent(in) :: i,a
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double precision, intent(out) :: contrib
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double precision :: int_1, int_2, int_3
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double precision :: mos_i, mos_a, w_ia
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double precision :: mos_ia, weight
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integer :: mm, ipoint,k,l
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int_1 = 0.d0
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int_2 = 0.d0
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int_3 = 0.d0
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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mos_i = mos_in_r_array_transp(ipoint,i)
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mos_a = mos_in_r_array_transp(ipoint,a)
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mos_ia = mos_a * mos_i
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w_ia = x_W_ij_erf_rk(ipoint,mm,i,a)
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int_1 += weight * fock_3_w_kk_sum(ipoint,mm) * (4.d0 * fock_3_rho_beta(ipoint) * w_ia &
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+ 2.0d0 * mos_ia * fock_3_w_kk_sum(ipoint,mm) &
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- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,i) * mos_a &
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- 2.0d0 * fock_3_w_ki_mos_k(ipoint,mm,a) * mos_i )
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int_2 += weight * (-1.d0) * ( 2.0d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * w_ia &
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+ 2.0d0 * fock_3_rho_beta(ipoint) * fock_3_w_ki_wk_a(ipoint,mm,i,a) &
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+ 1.0d0 * mos_ia * fock_3_trace_w_tilde(ipoint,mm) )
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int_3 += weight * 1.d0 * (fock_3_w_kl_wla_phi_k(ipoint,mm,i) * mos_a + fock_3_w_kl_wla_phi_k(ipoint,mm,a) * mos_i &
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+fock_3_w_ki_mos_k(ipoint,mm,i) * fock_3_w_ki_mos_k(ipoint,mm,a) )
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enddo
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enddo
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contrib = int_1 + int_2 + int_3
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end
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! ---
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BEGIN_PROVIDER [double precision, diag_three_elem_hf]
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implicit none
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integer :: i, j, k, ipoint, mm
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double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231
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double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb
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double precision, allocatable :: tmp(:)
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double precision, allocatable :: tmp_L(:,:), tmp_R(:,:)
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double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
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double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' providing diag_three_elem_hf'
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if(.not. three_body_h_tc) then
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if(noL_standard) then
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PROVIDE noL_0e
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diag_three_elem_hf = noL_0e
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else
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diag_three_elem_hf = 0.d0
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endif
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else
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if(.not. bi_ortho) then
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! ---
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one_third = 1.d0/3.d0
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two_third = 2.d0/3.d0
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four_third = 4.d0/3.d0
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diag_three_elem_hf = 0.d0
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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call give_integrals_3_body(k, j, i, j, i, k, exchange_int_231)
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diag_three_elem_hf += two_third * exchange_int_231
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enddo
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enddo
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enddo
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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contrib = 3.d0 * fock_3_w_kk_sum(ipoint,mm) * fock_3_rho_beta(ipoint) * fock_3_w_kk_sum(ipoint,mm) &
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- 2.d0 * fock_3_w_kl_mo_k_mo_l(ipoint,mm) * fock_3_w_kk_sum(ipoint,mm) &
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- 1.d0 * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm)
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contrib *= four_third
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contrib += -two_third * fock_3_rho_beta(ipoint) * fock_3_w_kl_w_kl(ipoint,mm) &
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-four_third * fock_3_w_kk_sum(ipoint,mm) * fock_3_w_kl_mo_k_mo_l(ipoint,mm)
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diag_three_elem_hf += weight * contrib
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enddo
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enddo
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diag_three_elem_hf = - diag_three_elem_hf
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! ---
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else
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! ------------
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! SLOW VERSION
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! ------------
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!call give_aaa_contrib(integral_aaa)
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!call give_aab_contrib(integral_aab)
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!call give_abb_contrib(integral_abb)
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!call give_bbb_contrib(integral_bbb)
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!diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb
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! ------------
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! ------------
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PROVIDE int2_grad1_u12_bimo_t
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PROVIDE mos_l_in_r_array_transp
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PROVIDE mos_r_in_r_array_transp
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if(elec_alpha_num .eq. elec_beta_num) then
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allocate(tmp(elec_beta_num))
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allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = 1, elec_beta_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_points_final_grid
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tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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diag_three_elem_hf = -2.d0 * sum(tmp)
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deallocate(tmp)
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deallocate(tmp_L, tmp_R)
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! ---
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allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
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tmp_O = 0.d0
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tmp_J = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
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allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
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tmp_O_priv = 0.d0
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tmp_J_priv = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmp_O = tmp_O + tmp_O_priv
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tmp_J = tmp_J + tmp_J_priv
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!$OMP END CRITICAL
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deallocate(tmp_O_priv, tmp_J_priv)
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!$OMP END PARALLEL
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allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
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tmp_M = 0.d0
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tmp_S = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
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!$OMP SHARED(elec_beta_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
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allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
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tmp_M_priv = 0.d0
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tmp_S_priv = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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tmp_M = tmp_M + tmp_M_priv
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tmp_S = tmp_S + tmp_S_priv
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!$OMP END CRITICAL
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deallocate(tmp_M_priv, tmp_S_priv)
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!$OMP END PARALLEL
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allocate(tmp(n_points_final_grid))
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do ipoint = 1, n_points_final_grid
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tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
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tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
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- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
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+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
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+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
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enddo
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diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp))
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deallocate(tmp)
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else
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allocate(tmp(elec_alpha_num))
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allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
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!$OMP DO
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do j = 1, elec_beta_num
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tmp_L = 0.d0
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tmp_R = 0.d0
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do i = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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tmp(j) = 0.d0
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do ipoint = 1, n_points_final_grid
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tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
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enddo
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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do ipoint = 1, n_points_final_grid
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tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
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enddo
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enddo ! j
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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!$OMP PARALLEL &
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!$OMP DEFAULT(NONE) &
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!$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) &
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!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector)
|
|
|
|
!$OMP DO
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
|
|
tmp_L = 0.d0
|
|
tmp_R = 0.d0
|
|
do i = 1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
enddo
|
|
enddo
|
|
|
|
tmp(j) = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3))
|
|
enddo
|
|
enddo ! j
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
diag_three_elem_hf = -2.d0 * sum(tmp)
|
|
|
|
deallocate(tmp)
|
|
deallocate(tmp_L, tmp_R)
|
|
|
|
! ---
|
|
|
|
allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3))
|
|
tmp_O = 0.d0
|
|
tmp_J = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J)
|
|
|
|
allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3))
|
|
tmp_O_priv = 0.d0
|
|
tmp_J_priv = 0.d0
|
|
|
|
!$OMP DO
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i)
|
|
tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i)
|
|
tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_O = tmp_O + tmp_O_priv
|
|
tmp_J = tmp_J + tmp_J_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_O_priv, tmp_J_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid))
|
|
tmp_M = 0.d0
|
|
tmp_S = 0.d0
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT(NONE) &
|
|
!$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) &
|
|
!$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S)
|
|
|
|
allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid))
|
|
tmp_M_priv = 0.d0
|
|
tmp_S_priv = 0.d0
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = 1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP DO COLLAPSE(2)
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO NOWAIT
|
|
|
|
!$OMP CRITICAL
|
|
tmp_M = tmp_M + tmp_M_priv
|
|
tmp_S = tmp_S + tmp_S_priv
|
|
!$OMP END CRITICAL
|
|
|
|
deallocate(tmp_M_priv, tmp_S_priv)
|
|
!$OMP END PARALLEL
|
|
|
|
allocate(tmp(n_points_final_grid))
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint)
|
|
|
|
tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) &
|
|
- 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) &
|
|
+ tmp_J(ipoint,2) * tmp_M(ipoint,2) &
|
|
+ tmp_J(ipoint,3) * tmp_M(ipoint,3)))
|
|
enddo
|
|
|
|
diag_three_elem_hf = diag_three_elem_hf - 2.d0 * (sum(tmp))
|
|
|
|
deallocate(tmp)
|
|
|
|
endif
|
|
|
|
|
|
endif
|
|
|
|
endif
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
|
|
implicit none
|
|
integer :: h,p,i,j
|
|
double precision :: direct_int, exch_int, exchange_int_231, exchange_int_312
|
|
double precision :: exchange_int_23, exchange_int_12, exchange_int_13
|
|
|
|
fock_3_mat_a_op_sh = 0.d0
|
|
do h = 1, mo_num
|
|
do p = 1, mo_num
|
|
!F_a^{ab}(h,p)
|
|
do i = 1, elec_beta_num ! beta
|
|
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
|
call give_integrals_3_body(h,j,i,p,j,i,direct_int) ! <hji|pji>
|
|
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
|
fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
|
enddo
|
|
enddo
|
|
!F_a^{aa}(h,p)
|
|
do i = 1, elec_beta_num ! alpha
|
|
do j = elec_beta_num+1, elec_alpha_num ! alpha
|
|
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
|
call give_integrals_3_body(h,j,i,i,p,j,exchange_int_231)
|
|
call give_integrals_3_body(h,j,i,j,i,p,exchange_int_312)
|
|
call give_integrals_3_body(h,j,i,p,i,j,exchange_int_23)
|
|
call give_integrals_3_body(h,j,i,i,j,p,exchange_int_12)
|
|
call give_integrals_3_body(h,j,i,j,p,i,exchange_int_13)
|
|
fock_3_mat_a_op_sh(h,p) -= ( direct_int + exchange_int_231 + exchange_int_312 &
|
|
- exchange_int_23 & ! i <-> j
|
|
- exchange_int_12 & ! p <-> j
|
|
- exchange_int_13 )! p <-> i
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
! symmetrized
|
|
! do p = 1, elec_beta_num
|
|
! do h = elec_alpha_num +1, mo_num
|
|
! fock_3_mat_a_op_sh(h,p) = fock_3_mat_a_op_sh(p,h)
|
|
! enddo
|
|
! enddo
|
|
|
|
! do h = elec_beta_num+1, elec_alpha_num
|
|
! do p = elec_alpha_num +1, mo_num
|
|
! !F_a^{bb}(h,p)
|
|
! do i = 1, elec_beta_num
|
|
! do j = i+1, elec_beta_num
|
|
! call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
|
! call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
|
! fock_3_mat_a_op_sh(h,p) -= direct_int - exch_int
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
! enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_mat_b_op_sh, (mo_num, mo_num)]
|
|
implicit none
|
|
integer :: h,p,i,j
|
|
double precision :: direct_int, exch_int
|
|
fock_3_mat_b_op_sh = 0.d0
|
|
do h = 1, elec_beta_num
|
|
do p = elec_alpha_num +1, mo_num
|
|
!F_b^{aa}(h,p)
|
|
do i = 1, elec_beta_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
|
call give_integrals_3_body(h,j,i,p,i,j,exch_int)
|
|
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
|
enddo
|
|
enddo
|
|
|
|
!F_b^{ab}(h,p)
|
|
do i = elec_beta_num+1, elec_beta_num
|
|
do j = 1, elec_beta_num
|
|
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
|
|
call give_integrals_3_body(h,j,i,j,p,i,exch_int)
|
|
fock_3_mat_b_op_sh(h,p) += direct_int - exch_int
|
|
enddo
|
|
enddo
|
|
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_w_kk_sum, (n_points_final_grid,3)]
|
|
implicit none
|
|
integer :: mm, ipoint,k
|
|
double precision :: w_kk
|
|
fock_3_w_kk_sum = 0.d0
|
|
do k = 1, elec_beta_num
|
|
do mm = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
w_kk = x_W_ij_erf_rk(ipoint,mm,k,k)
|
|
fock_3_w_kk_sum(ipoint,mm) += w_kk
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_w_ki_mos_k, (n_points_final_grid,3,mo_num)]
|
|
implicit none
|
|
integer :: mm, ipoint,k,i
|
|
double precision :: w_ki, mo_k
|
|
fock_3_w_ki_mos_k = 0.d0
|
|
do i = 1, mo_num
|
|
do k = 1, elec_beta_num
|
|
do mm = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
|
|
mo_k = mos_in_r_array(k,ipoint)
|
|
fock_3_w_ki_mos_k(ipoint,mm,i) += w_ki * mo_k
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_w_kl_w_kl, (n_points_final_grid,3)]
|
|
implicit none
|
|
integer :: k,j,ipoint,mm
|
|
double precision :: w_kj
|
|
fock_3_w_kl_w_kl = 0.d0
|
|
do j = 1, elec_beta_num
|
|
do k = 1, elec_beta_num
|
|
do mm = 1, 3
|
|
do ipoint = 1, n_points_final_grid
|
|
w_kj = x_W_ij_erf_rk(ipoint,mm,k,j)
|
|
fock_3_w_kl_w_kl(ipoint,mm) += w_kj * w_kj
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, fock_3_rho_beta, (n_points_final_grid)]
|
|
implicit none
|
|
integer :: ipoint,k
|
|
fock_3_rho_beta = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
do k = 1, elec_beta_num
|
|
fock_3_rho_beta(ipoint) += mos_in_r_array(k,ipoint) * mos_in_r_array(k,ipoint)
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
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BEGIN_PROVIDER [ double precision, fock_3_w_kl_mo_k_mo_l, (n_points_final_grid,3)]
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implicit none
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integer :: ipoint,k,l,mm
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double precision :: mos_k, mos_l, w_kl
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fock_3_w_kl_mo_k_mo_l = 0.d0
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do k = 1, elec_beta_num
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do l = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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mos_k = mos_in_r_array_transp(ipoint,k)
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mos_l = mos_in_r_array_transp(ipoint,l)
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w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
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fock_3_w_kl_mo_k_mo_l(ipoint,mm) += w_kl * mos_k * mos_l
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_ki_wk_a, (n_points_final_grid,3,mo_num, mo_num)]
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implicit none
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integer :: ipoint,i,a,k,mm
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double precision :: w_ki,w_ka
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fock_3_w_ki_wk_a = 0.d0
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do i = 1, mo_num
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do a = 1, mo_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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do k = 1, elec_beta_num
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w_ki = x_W_ij_erf_rk(ipoint,mm,k,i)
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w_ka = x_W_ij_erf_rk(ipoint,mm,k,a)
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fock_3_w_ki_wk_a(ipoint,mm,a,i) += w_ki * w_ka
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_trace_w_tilde, (n_points_final_grid,3)]
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implicit none
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integer :: ipoint,k,mm
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fock_3_trace_w_tilde = 0.d0
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do k = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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fock_3_trace_w_tilde(ipoint,mm) += fock_3_w_ki_wk_a(ipoint,mm,k,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3,mo_num)]
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implicit none
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integer :: ipoint,a,k,mm,l
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double precision :: w_kl,w_la, mo_k
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fock_3_w_kl_wla_phi_k = 0.d0
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do a = 1, mo_num
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do k = 1, elec_beta_num
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do l = 1, elec_beta_num
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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w_kl = x_W_ij_erf_rk(ipoint,mm,l,k)
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w_la = x_W_ij_erf_rk(ipoint,mm,l,a)
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mo_k = mos_in_r_array_transp(ipoint,k)
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fock_3_w_kl_wla_phi_k(ipoint,mm,a) += w_kl * w_la * mo_k
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enddo
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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