mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-20 04:12:21 +01:00
281 lines
11 KiB
Fortran
281 lines
11 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
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implicit none
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integer :: a, b, i, j, ipoint
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double precision :: ti, tf
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double precision :: loc_1, loc_2, loc_3
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double precision, allocatable :: Okappa(:), Jkappa(:,:)
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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_cs ...'
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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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Jkappa = 0.d0
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Okappa = 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, &
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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)
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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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deallocate(tmp_omp_d2, tmp_omp_d1)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_1(n_points_final_grid,4))
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do ipoint = 1, n_points_final_grid
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loc_1 = 2.d0 * Okappa(ipoint)
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tmp_1(ipoint,1) = loc_1 * Jkappa(ipoint,1)
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tmp_1(ipoint,2) = loc_1 * Jkappa(ipoint,2)
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tmp_1(ipoint,3) = loc_1 * Jkappa(ipoint,3)
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tmp_1(ipoint,4) = Okappa(ipoint)
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enddo
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, loc_1, tmp_omp_d2) &
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!$OMP SHARED (n_points_final_grid, elec_beta_num, &
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!$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 = 1, elec_beta_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, &
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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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!$OMP END PARALLEL
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! ---
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call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 &
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, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
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, tmp_1(1,1), 1 &
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, 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
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deallocate(tmp_1, tmp_2)
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! ---
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allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num))
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!$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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!$OMP final_weight_at_r_vector, Jkappa, tmp_3, tmp_4)
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!$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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tmp_4(ipoint,1,b) = -2.d0 * mos_r_in_r_array_transp(ipoint,b) * ( Jkappa(ipoint,1) * Jkappa(ipoint,1) &
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+ Jkappa(ipoint,2) * Jkappa(ipoint,2) &
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+ Jkappa(ipoint,3) * Jkappa(ipoint,3) )
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tmp_4(ipoint,5,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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!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2) &
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!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_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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!$OMP Jkappa, tmp_3, tmp_4)
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!$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 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
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tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
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tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
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tmp_3(ipoint,5,b) += 2.d0 * loc_1 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
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+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
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+ Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
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tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
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tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
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tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
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tmp_4(ipoint,1,b) += 2.d0 * loc_2 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
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+ Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
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+ Jkappa(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, &
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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 = 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,j)
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loc_2 = mos_r_in_r_array_transp(ipoint,b)
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loc_3 = mos_r_in_r_array_transp(ipoint,i)
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tmp_3(ipoint,5,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
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+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
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+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
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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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- loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) )
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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, 5*n_points_final_grid, 1.d0 &
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, tmp_3(1,1,1), 5*n_points_final_grid &
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, tmp_4(1,1,1), 5*n_points_final_grid &
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, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
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deallocate(tmp_3, tmp_4)
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deallocate(Jkappa, Okappa)
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! ---
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!call wall_time(tf)
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!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
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END_PROVIDER
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! ---
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