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https://github.com/QuantumPackage/qp2.git
synced 2024-10-11 02:11:30 +02:00
537 lines
22 KiB
Fortran
537 lines
22 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a_os, (mo_num, mo_num)]
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&BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b_os, (mo_num, mo_num)]
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BEGIN_DOC
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!
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! Open Shell part of the Fock matrix from three-electron terms
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!
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! WARNING :: non hermitian if bi-ortho MOS used
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!
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END_DOC
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implicit none
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integer :: a, b, i, j, ipoint
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double precision :: loc_1, loc_2, loc_3, loc_4
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double precision :: ti, tf
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double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:)
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double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:)
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double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
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double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' Providing fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os ...'
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!call wall_time(ti)
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! ---
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allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid))
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allocate(Jbarkappa(n_points_final_grid,3), Obarkappa(n_points_final_grid))
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Jkappa = 0.d0
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Okappa = 0.d0
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Jbarkappa = 0.d0
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Obarkappa = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) &
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!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
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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, Okappa, Jkappa, Obarkappa, Jbarkappa)
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allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid))
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tmp_omp_d2 = 0.d0
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tmp_omp_d1 = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
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tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
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Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
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Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
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Okappa(ipoint) += tmp_omp_d1(ipoint)
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enddo
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!$OMP END CRITICAL
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tmp_omp_d2 = 0.d0
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tmp_omp_d1 = 0.d0
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!$OMP DO
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do i = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
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tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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Jbarkappa(ipoint,1) += tmp_omp_d2(ipoint,1)
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Jbarkappa(ipoint,2) += tmp_omp_d2(ipoint,2)
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Jbarkappa(ipoint,3) += tmp_omp_d2(ipoint,3)
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Obarkappa(ipoint) += tmp_omp_d1(ipoint)
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enddo
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!$OMP END CRITICAL
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deallocate(tmp_omp_d2, tmp_omp_d1)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_1(n_points_final_grid,4))
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do ipoint = 1, n_points_final_grid
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loc_1 = -2.d0 * Okappa (ipoint)
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loc_2 = -2.d0 * Obarkappa(ipoint)
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loc_3 = Obarkappa(ipoint)
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tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1)
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tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2)
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tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3)
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tmp_1(ipoint,4) = Obarkappa(ipoint)
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enddo
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, loc_1, loc_2, tmp_omp_d2) &
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!$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, tmp_1)
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allocate(tmp_omp_d2(n_points_final_grid,3))
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tmp_omp_d2 = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = 1, elec_beta_num
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do j = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
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loc_2 = mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j)
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tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,1,j,i)
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tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,2,j,i)
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tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) + loc_2 * 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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do ipoint = 1, n_points_final_grid
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tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
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tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
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tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
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enddo
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!$OMP END CRITICAL
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tmp_omp_d2 = 0.d0
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!$OMP DO COLLAPSE(2)
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do i = elec_beta_num+1, elec_alpha_num
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do j = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
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tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
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tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
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tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
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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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do ipoint = 1, n_points_final_grid
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tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1)
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tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2)
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tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3)
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enddo
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!$OMP END CRITICAL
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deallocate(tmp_omp_d2)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, a, b) &
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!$OMP SHARED (n_points_final_grid, mo_num, &
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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, final_weight_at_r_vector, &
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!$OMP tmp_2)
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!$OMP DO COLLAPSE(2)
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do a = 1, mo_num
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
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tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
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tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, a, b, i) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP tmp_2)
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!$OMP DO COLLAPSE(2)
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do a = 1, mo_num
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do b = 1, mo_num
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tmp_2(:,4,b,a) = 0.d0
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,4,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
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+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
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+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, 1.d0 &
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, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
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, tmp_1(1,1), 1 &
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, 0.d0, fock_3e_uhf_mo_b_os(1,1), 1)
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deallocate(tmp_1, tmp_2)
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! ---
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allocate(tmp_3(n_points_final_grid,2,mo_num), tmp_4(n_points_final_grid,2,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
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!$OMP SHARED (n_points_final_grid, mo_num, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
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!$OMP DO
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do b = 1, mo_num
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tmp_3(:,:,b) = 0.d0
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tmp_4(:,:,b) = 0.d0
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do ipoint = 1, n_points_final_grid
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tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
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loc_1 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b)
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tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) &
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+ Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) &
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+ Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) )
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tmp_4(ipoint,2,b) = mos_r_in_r_array_transp(ipoint,b)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
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!$OMP DO
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do b = 1, mo_num
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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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loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
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loc_2 = mos_r_in_r_array_transp(ipoint,i)
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tmp_3(ipoint,2,b) += loc_1 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
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+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
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+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
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tmp_4(ipoint,1,b) += loc_2 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
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+ Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
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+ Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP tmp_3, tmp_4)
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!$OMP DO
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do b = 1, mo_num
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do i = 1, elec_beta_num
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do j = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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loc_2 = mos_r_in_r_array_transp(ipoint,b)
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tmp_4(ipoint,1,b) += loc_2 * ( 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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do i = elec_beta_num+1, elec_alpha_num
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do j = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
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tmp_4(ipoint,1,b) += loc_2 * ( 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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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! ---
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call dgemm( 'T', 'N', mo_num, mo_num, 2*n_points_final_grid, 1.d0 &
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, tmp_3(1,1,1), 2*n_points_final_grid &
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, tmp_4(1,1,1), 2*n_points_final_grid &
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, 1.d0, fock_3e_uhf_mo_b_os(1,1), mo_num)
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deallocate(tmp_3, tmp_4)
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! ---
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fock_3e_uhf_mo_a_os = fock_3e_uhf_mo_b_os
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allocate(tmp_1(n_points_final_grid,1))
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do ipoint = 1, n_points_final_grid
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tmp_1(ipoint,1) = Obarkappa(ipoint) + 2.d0 * Okappa(ipoint)
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enddo
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allocate(tmp_2(n_points_final_grid,1,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, a, b, i) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
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!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
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!$OMP tmp_2)
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!$OMP DO COLLAPSE(2)
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do a = 1, mo_num
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do b = 1, mo_num
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tmp_2(:,1,b,a) = 0.d0
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do i = elec_beta_num+1, elec_alpha_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,1,b,a) += final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dgemv( 'T', n_points_final_grid, mo_num*mo_num, 1.d0 &
|
|
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
|
|
, tmp_1(1,1), 1 &
|
|
, 1.d0, fock_3e_uhf_mo_a_os(1,1), 1)
|
|
|
|
deallocate(tmp_1, tmp_2)
|
|
|
|
! ---
|
|
|
|
allocate(tmp_3(n_points_final_grid,8,mo_num), tmp_4(n_points_final_grid,8,mo_num))
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, b) &
|
|
!$OMP SHARED (n_points_final_grid, mo_num, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP final_weight_at_r_vector, Jkappa, Jbarkappa, tmp_3, tmp_4)
|
|
!$OMP DO
|
|
do b = 1, mo_num
|
|
tmp_3(:,:,b) = 0.d0
|
|
tmp_4(:,:,b) = 0.d0
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
|
|
|
|
tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b)
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) &
|
|
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
|
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP Jkappa, Jbarkappa, tmp_3, tmp_4)
|
|
!$OMP DO
|
|
do b = 1, mo_num
|
|
do i = 1, elec_beta_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
|
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
|
|
tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
|
|
tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
|
|
|
|
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
|
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
|
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
|
enddo
|
|
enddo
|
|
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
|
loc_3 = 2.d0 * loc_1
|
|
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
|
loc_4 = 2.d0 * loc_2
|
|
|
|
tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
|
|
tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
|
|
tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
|
|
|
|
tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
|
|
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
|
|
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
|
|
|
|
tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
|
+ (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
|
+ (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
|
|
|
tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
|
tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
|
tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
|
|
|
tmp_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
|
|
tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
|
|
tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) &
|
|
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, &
|
|
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
|
|
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
|
|
!$OMP tmp_3, tmp_4)
|
|
!$OMP DO
|
|
do b = 1, mo_num
|
|
|
|
do i = 1, elec_beta_num
|
|
do j = elec_beta_num+1, elec_alpha_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
|
loc_2 = mos_r_in_r_array_transp(ipoint,b)
|
|
loc_3 = mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
|
|
loc_3 = mos_r_in_r_array_transp(ipoint,j)
|
|
|
|
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
|
|
|
|
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
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
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
|
loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b)
|
|
loc_3 = mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
! ---
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 &
|
|
, tmp_3(1,1,1), 8*n_points_final_grid &
|
|
, tmp_4(1,1,1), 8*n_points_final_grid &
|
|
, 1.d0, fock_3e_uhf_mo_a_os(1,1), mo_num)
|
|
|
|
deallocate(tmp_3, tmp_4)
|
|
deallocate(Jkappa, Okappa)
|
|
|
|
!call wall_time(tf)
|
|
!print *, ' Wall time for fock_3e_uhf_mo_a_os and fock_3e_uhf_mo_b_os =', tf - ti
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|