2023-02-06 19:26:58 +01:00
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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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2023-08-30 18:49:09 +02:00
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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
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double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:)
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double precision, allocatable :: tmpval_omp(:), tmpvec_omp(:,:), tmpten_omp(:,:,:)
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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(tmpvec_1(n_points_final_grid,3), tmpval_1(n_points_final_grid))
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tmpvec_1 = 0.d0
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tmpval_1 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, tmpval_omp, tmpvec_omp) &
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!$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, tmpval_1, tmpvec_1)
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allocate(tmpvec_omp(n_points_final_grid,3), tmpval_omp(n_points_final_grid))
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tmpvec_omp = 0.d0
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tmpval_omp = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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tmpvec_omp(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
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tmpvec_omp(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
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tmpvec_omp(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
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tmpval_omp(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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tmpvec_1(ipoint,1) += tmpvec_omp(ipoint,1)
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tmpvec_1(ipoint,2) += tmpvec_omp(ipoint,2)
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tmpvec_1(ipoint,3) += tmpvec_omp(ipoint,3)
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tmpval_1(ipoint) += tmpval_omp(ipoint)
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enddo
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!$OMP END CRITICAL
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deallocate(tmpvec_omp, tmpval_omp)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_1(n_points_final_grid,5))
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tmp_1 = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, loc_1) &
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!$OMP SHARED (n_points_final_grid, tmpval_1, tmpvec_1, tmp_1)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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loc_1 = -4.d0 * tmpval_1(ipoint)
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tmp_1(ipoint,1) = loc_1 * tmpvec_1(ipoint,1)
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tmp_1(ipoint,2) = loc_1 * tmpvec_1(ipoint,2)
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tmp_1(ipoint,3) = loc_1 * tmpvec_1(ipoint,3)
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tmp_1(ipoint,4) = -2.d0 * ( tmpvec_1(ipoint,1) * tmpvec_1(ipoint,1) &
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+ tmpvec_1(ipoint,2) * tmpvec_1(ipoint,2) &
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+ tmpvec_1(ipoint,3) * tmpvec_1(ipoint,3) )
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tmp_1(ipoint,5) = tmpval_1(ipoint)
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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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!$OMP PRIVATE (ipoint, i, j, loc_1, tmpvec_omp) &
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!$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(tmpvec_omp(n_points_final_grid,4))
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tmpvec_omp = 0.d0
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!$OMP DO
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do i = 1, elec_beta_num
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do j = 1, elec_beta_num
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do ipoint = 1, n_points_final_grid
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loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
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tmpvec_omp(ipoint,1) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
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tmpvec_omp(ipoint,2) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
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tmpvec_omp(ipoint,3) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
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tmpvec_omp(ipoint,4) += ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
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+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do ipoint = 1, n_points_final_grid
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tmp_1(ipoint,1) += tmpvec_omp(ipoint,1)
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tmp_1(ipoint,2) += tmpvec_omp(ipoint,2)
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tmp_1(ipoint,3) += tmpvec_omp(ipoint,3)
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tmp_1(ipoint,4) += tmpvec_omp(ipoint,4)
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enddo
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!$OMP END CRITICAL
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deallocate(tmpvec_omp)
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!$OMP END PARALLEL
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! ---
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allocate(tmp_2(n_points_final_grid,5,mo_num,mo_num))
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tmp_2 = 0.d0
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!$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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!$OMP DO
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do a = 1, mo_num
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
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tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
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tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
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tmp_2(ipoint,4,b,a) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) * mos_r_in_r_array_transp(ipoint,a)
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enddo
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enddo
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enddo
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!$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, tmpten_omp) &
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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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!$OMP tmp_2)
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allocate(tmpten_omp(n_points_final_grid,mo_num,mo_num))
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tmpten_omp = 0.d0
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!$OMP DO
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do a = 1, mo_num
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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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tmpten_omp(ipoint,b,a) += 2.d0 * 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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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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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,5,b,a) += tmpten_omp(ipoint,b,a)
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enddo
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enddo
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enddo
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!$OMP END CRITICAL
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deallocate(tmpten_omp)
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!$OMP END PARALLEL
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! ---
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call dgemv( 'T', 5*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_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,7,mo_num), tmp_4(n_points_final_grid,7,mo_num))
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tmp_3 = 0.d0
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tmp_4 = 0.d0
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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, tmp_3, tmp_4)
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!$OMP DO
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do b = 1, mo_num
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do ipoint = 1, n_points_final_grid
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loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
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loc_2 = mos_r_in_r_array_transp(ipoint,b)
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tmp_3(ipoint,2,b) = loc_1
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tmp_3(ipoint,7,b) = loc_1
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tmp_4(ipoint,1,b) = loc_2
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tmp_4(ipoint,6,b) = loc_2
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enddo
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enddo
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!$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, tmpten_omp) &
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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 tmpvec_1, tmp_3, tmp_4)
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allocate(tmpten_omp(n_points_final_grid,8,mo_num))
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tmpten_omp = 0.d0
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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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tmpten_omp(ipoint,1,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
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tmpten_omp(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
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tmpten_omp(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
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tmpten_omp(ipoint,4,b) += 2.d0 * loc_1 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
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+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
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+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
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tmpten_omp(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
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tmpten_omp(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
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tmpten_omp(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
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tmpten_omp(ipoint,8,b) += 2.d0 * loc_2 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
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+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
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+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
tmp_3(ipoint,3,b) += tmpten_omp(ipoint,1,b)
|
|
|
|
|
tmp_3(ipoint,4,b) += tmpten_omp(ipoint,2,b)
|
|
|
|
|
tmp_3(ipoint,5,b) += tmpten_omp(ipoint,3,b)
|
|
|
|
|
tmp_3(ipoint,6,b) += tmpten_omp(ipoint,4,b)
|
|
|
|
|
|
|
|
|
|
tmp_4(ipoint,3,b) += tmpten_omp(ipoint,5,b)
|
|
|
|
|
tmp_4(ipoint,4,b) += tmpten_omp(ipoint,6,b)
|
|
|
|
|
tmp_4(ipoint,5,b) += tmpten_omp(ipoint,7,b)
|
|
|
|
|
tmp_4(ipoint,7,b) += tmpten_omp(ipoint,8,b)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(tmpten_omp)
|
|
|
|
|
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
!$OMP PARALLEL &
|
|
|
|
|
!$OMP DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, tmpten_omp) &
|
|
|
|
|
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
|
|
|
|
|
!$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)
|
|
|
|
|
|
|
|
|
|
allocate(tmpten_omp(n_points_final_grid,2,mo_num))
|
|
|
|
|
tmpten_omp = 0.d0
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
do i = 1, elec_beta_num
|
|
|
|
|
do j = 1, elec_beta_num
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
|
|
|
|
|
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
|
|
|
|
|
loc_2 = mos_r_in_r_array_transp(ipoint,i)
|
|
|
|
|
|
|
|
|
|
tmpten_omp(ipoint,1,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
|
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
|
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
|
|
|
|
|
|
|
|
|
|
tmpten_omp(ipoint,2,b) -= loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
|
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
|
|
|
|
|
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END DO NOWAIT
|
|
|
|
|
|
|
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
|
tmp_3(ipoint,1,b) += tmpten_omp(ipoint,1,b)
|
|
|
|
|
tmp_4(ipoint,2,b) += tmpten_omp(ipoint,2,b)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(tmpten_omp)
|
|
|
|
|
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
call dgemm( 'T', 'N', mo_num, mo_num, 7*n_points_final_grid, 1.d0 &
|
|
|
|
|
, tmp_3(1,1,1), 7*n_points_final_grid &
|
|
|
|
|
, tmp_4(1,1,1), 7*n_points_final_grid &
|
|
|
|
|
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
|
|
|
|
|
|
|
|
|
|
deallocate(tmp_3, tmp_4)
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
call wall_time(tf)
|
|
|
|
|
print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
|
|
|
|
|
|
2023-02-06 19:26:58 +01:00
|
|
|
implicit none
|
2023-04-27 18:03:30 +02:00
|
|
|
integer :: a, b, i, j
|
|
|
|
|
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
|
|
|
|
double precision :: ti, tf
|
|
|
|
|
double precision, allocatable :: tmp(:,:)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
2023-04-27 18:03:30 +02:00
|
|
|
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-08-30 18:49:09 +02:00
|
|
|
print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
|
|
|
|
|
call wall_time(ti)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-08-30 18:49:09 +02:00
|
|
|
fock_3e_uhf_mo_cs_old = 0.d0
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
2023-08-30 18:49:09 +02:00
|
|
|
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
|
2023-04-27 18:03:30 +02:00
|
|
|
|
|
|
|
|
allocate(tmp(mo_num,mo_num))
|
|
|
|
|
tmp = 0.d0
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
2023-02-06 19:26:58 +01:00
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
|
|
|
|
|
do j = 1, elec_beta_num
|
|
|
|
|
do i = 1, elec_beta_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( 4.d0 * I_bij_aij &
|
|
|
|
|
+ I_bij_ija &
|
|
|
|
|
+ I_bij_jai &
|
|
|
|
|
- 2.d0 * I_bij_aji &
|
|
|
|
|
- 2.d0 * I_bij_iaj &
|
|
|
|
|
- 2.d0 * I_bij_jia )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END DO NOWAIT
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
2023-08-30 18:49:09 +02:00
|
|
|
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
|
2023-04-27 18:03:30 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(tmp)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
2023-08-30 18:49:09 +02:00
|
|
|
call wall_time(tf)
|
|
|
|
|
print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
|
|
|
|
|
|
2023-02-07 16:45:10 +01:00
|
|
|
BEGIN_DOC
|
2023-04-26 08:52:06 +02:00
|
|
|
!
|
|
|
|
|
! ALPHA part of the Fock matrix from three-electron terms
|
|
|
|
|
!
|
|
|
|
|
! WARNING :: non hermitian if bi-ortho MOS used
|
|
|
|
|
!
|
2023-02-07 16:45:10 +01:00
|
|
|
END_DOC
|
2023-04-26 08:52:06 +02:00
|
|
|
|
2023-02-06 19:26:58 +01:00
|
|
|
implicit none
|
2023-04-27 18:03:30 +02:00
|
|
|
integer :: a, b, i, j, o
|
|
|
|
|
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
|
|
|
|
double precision :: ti, tf
|
|
|
|
|
double precision, allocatable :: tmp(:,:)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
2023-04-26 08:52:06 +02:00
|
|
|
PROVIDE fock_3e_uhf_mo_cs
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!print *, ' Providing fock_3e_uhf_mo_a ...'
|
|
|
|
|
!call wall_time(ti)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
o = elec_beta_num + 1
|
2023-04-27 18:03:30 +02:00
|
|
|
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
fock_3e_uhf_mo_a = fock_3e_uhf_mo_cs
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
|
|
|
|
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_a)
|
|
|
|
|
|
|
|
|
|
allocate(tmp(mo_num,mo_num))
|
|
|
|
|
tmp = 0.d0
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
2023-02-06 19:26:58 +01:00
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = o, elec_alpha_num
|
|
|
|
|
do i = 1, elec_beta_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
|
|
|
|
+ I_bij_ija &
|
|
|
|
|
+ I_bij_jai &
|
|
|
|
|
- I_bij_aji &
|
|
|
|
|
- I_bij_iaj &
|
|
|
|
|
- 2.d0 * I_bij_jia )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = 1, elec_beta_num
|
|
|
|
|
do i = o, elec_alpha_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
|
|
|
|
+ I_bij_ija &
|
|
|
|
|
+ I_bij_jai &
|
|
|
|
|
- I_bij_aji &
|
|
|
|
|
- 2.d0 * I_bij_iaj &
|
|
|
|
|
- I_bij_jia )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = o, elec_alpha_num
|
|
|
|
|
do i = o, elec_alpha_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
|
|
|
|
|
+ I_bij_ija &
|
|
|
|
|
+ I_bij_jai &
|
|
|
|
|
- I_bij_aji &
|
|
|
|
|
- I_bij_iaj &
|
|
|
|
|
- I_bij_jia )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END DO NOWAIT
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
fock_3e_uhf_mo_a(b,a) += tmp(b,a)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(tmp)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
!call wall_time(tf)
|
|
|
|
|
!print *, ' Wall time for fock_3e_uhf_mo_a =', tf - ti
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
|
2023-04-27 18:03:30 +02:00
|
|
|
|
2023-02-07 16:45:10 +01:00
|
|
|
BEGIN_DOC
|
2023-04-27 18:03:30 +02:00
|
|
|
! BETA part of the Fock matrix from three-electron terms
|
|
|
|
|
!
|
|
|
|
|
! WARNING :: non hermitian if bi-ortho MOS used
|
2023-02-07 16:45:10 +01:00
|
|
|
END_DOC
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
implicit none
|
2023-04-27 18:03:30 +02:00
|
|
|
integer :: a, b, i, j, o
|
|
|
|
|
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
|
|
|
|
|
double precision :: ti, tf
|
|
|
|
|
double precision, allocatable :: tmp(:,:)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
PROVIDE mo_l_coef mo_r_coef
|
|
|
|
|
|
|
|
|
|
!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
|
2023-04-27 18:03:30 +02:00
|
|
|
!call wall_time(ti)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
o = elec_beta_num + 1
|
2023-04-27 18:03:30 +02:00
|
|
|
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
fock_3e_uhf_mo_b = fock_3e_uhf_mo_cs
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
|
|
|
|
|
!$OMP SHARED (mo_num, o, elec_alpha_num, elec_beta_num, fock_3e_uhf_mo_b)
|
|
|
|
|
|
|
|
|
|
allocate(tmp(mo_num,mo_num))
|
|
|
|
|
tmp = 0.d0
|
|
|
|
|
|
|
|
|
|
!$OMP DO
|
2023-02-06 19:26:58 +01:00
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = o, elec_alpha_num
|
|
|
|
|
do i = 1, elec_beta_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
|
|
|
|
- I_bij_aji &
|
|
|
|
|
- I_bij_iaj )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = 1, elec_beta_num
|
|
|
|
|
do i = o, elec_alpha_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( 2.d0 * I_bij_aij &
|
|
|
|
|
- I_bij_aji &
|
|
|
|
|
- I_bij_jia )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
do j = o, elec_alpha_num
|
|
|
|
|
do i = o, elec_alpha_num
|
|
|
|
|
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, i, j, I_bij_aij)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, j, a, I_bij_ija)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, a, i, I_bij_jai)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, a, j, i, I_bij_aji)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, i, a, j, I_bij_iaj)
|
|
|
|
|
call give_integrals_3_body_bi_ort(b, i, j, j, i, a, I_bij_jia)
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
tmp(b,a) -= 0.5d0 * ( I_bij_aij &
|
|
|
|
|
- I_bij_aji )
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END DO NOWAIT
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP CRITICAL
|
|
|
|
|
do a = 1, mo_num
|
|
|
|
|
do b = 1, mo_num
|
|
|
|
|
fock_3e_uhf_mo_b(b,a) += tmp(b,a)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
!$OMP END CRITICAL
|
|
|
|
|
|
|
|
|
|
deallocate(tmp)
|
|
|
|
|
!$OMP END PARALLEL
|
|
|
|
|
|
|
|
|
|
!call wall_time(tf)
|
2023-02-06 19:26:58 +01:00
|
|
|
!print *, ' total Wall time for fock_3e_uhf_mo_b =', tf - ti
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_a, (ao_num, ao_num)]
|
|
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
!
|
|
|
|
|
! Equations (B6) and (B7)
|
|
|
|
|
!
|
|
|
|
|
! g <--> gamma
|
|
|
|
|
! d <--> delta
|
|
|
|
|
! e <--> eta
|
|
|
|
|
! k <--> kappa
|
|
|
|
|
!
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: g, d, e, k, mu, nu
|
|
|
|
|
double precision :: dm_ge_a, dm_ge_b, dm_ge
|
|
|
|
|
double precision :: dm_dk_a, dm_dk_b, dm_dk
|
|
|
|
|
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
|
|
|
|
|
double precision :: ti, tf
|
|
|
|
|
double precision, allocatable :: f_tmp(:,:)
|
|
|
|
|
|
|
|
|
|
print *, ' PROVIDING fock_3e_uhf_ao_a ...'
|
|
|
|
|
call wall_time(ti)
|
|
|
|
|
|
|
|
|
|
fock_3e_uhf_ao_a = 0.d0
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
|
|
|
|
|
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
|
|
|
|
|
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_a)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
allocate(f_tmp(ao_num,ao_num))
|
|
|
|
|
f_tmp = 0.d0
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP DO
|
2023-02-06 19:26:58 +01:00
|
|
|
do g = 1, ao_num
|
|
|
|
|
do e = 1, ao_num
|
|
|
|
|
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
|
|
|
|
|
dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
|
|
|
|
|
dm_ge = dm_ge_a + dm_ge_b
|
|
|
|
|
do d = 1, ao_num
|
|
|
|
|
do k = 1, ao_num
|
|
|
|
|
dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
|
|
|
|
|
dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
|
|
|
|
|
dm_dk = dm_dk_a + dm_dk_b
|
|
|
|
|
do mu = 1, ao_num
|
|
|
|
|
do nu = 1, ao_num
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
|
|
|
|
|
call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
|
|
|
|
|
f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
|
|
|
|
|
+ dm_ge_a * dm_dk_a * i_mugd_eknu &
|
|
|
|
|
+ dm_ge_a * dm_dk_a * i_mugd_knue &
|
|
|
|
|
- dm_ge_a * dm_dk * i_mugd_enuk &
|
|
|
|
|
- dm_ge * dm_dk_a * i_mugd_kenu &
|
|
|
|
|
- dm_ge_a * dm_dk_a * i_mugd_nuke &
|
|
|
|
|
- dm_ge_b * dm_dk_b * i_mugd_nuke )
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END DO NOWAIT
|
2023-02-06 19:26:58 +01:00
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP CRITICAL
|
2023-02-06 19:26:58 +01:00
|
|
|
do mu = 1, ao_num
|
|
|
|
|
do nu = 1, ao_num
|
|
|
|
|
fock_3e_uhf_ao_a(mu,nu) += f_tmp(mu,nu)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END CRITICAL
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
deallocate(f_tmp)
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP END PARALLEL
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
call wall_time(tf)
|
|
|
|
|
print *, ' total Wall time for fock_3e_uhf_ao_a =', tf - ti
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [double precision, fock_3e_uhf_ao_b, (ao_num, ao_num)]
|
|
|
|
|
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
!
|
|
|
|
|
! Equations (B6) and (B7)
|
|
|
|
|
!
|
|
|
|
|
! g <--> gamma
|
|
|
|
|
! d <--> delta
|
|
|
|
|
! e <--> eta
|
|
|
|
|
! k <--> kappa
|
|
|
|
|
!
|
|
|
|
|
END_DOC
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
integer :: g, d, e, k, mu, nu
|
|
|
|
|
double precision :: dm_ge_a, dm_ge_b, dm_ge
|
|
|
|
|
double precision :: dm_dk_a, dm_dk_b, dm_dk
|
|
|
|
|
double precision :: i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu
|
|
|
|
|
double precision :: ti, tf
|
|
|
|
|
double precision, allocatable :: f_tmp(:,:)
|
|
|
|
|
|
|
|
|
|
print *, ' PROVIDING fock_3e_uhf_ao_b ...'
|
|
|
|
|
call wall_time(ti)
|
|
|
|
|
|
|
|
|
|
fock_3e_uhf_ao_b = 0.d0
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP PARALLEL DEFAULT (NONE) &
|
|
|
|
|
!$OMP PRIVATE (g, e, d, k, mu, nu, dm_ge_a, dm_ge_b, dm_ge, dm_dk_a, dm_dk_b, dm_dk, f_tmp, &
|
|
|
|
|
!$OMP i_mugd_nuek, i_mugd_eknu, i_mugd_knue, i_mugd_nuke, i_mugd_enuk, i_mugd_kenu) &
|
|
|
|
|
!$OMP SHARED (ao_num, TCSCF_bi_ort_dm_ao_alpha, TCSCF_bi_ort_dm_ao_beta, fock_3e_uhf_ao_b)
|
2023-02-06 19:26:58 +01:00
|
|
|
|
|
|
|
|
allocate(f_tmp(ao_num,ao_num))
|
|
|
|
|
f_tmp = 0.d0
|
|
|
|
|
|
2023-04-27 18:03:30 +02:00
|
|
|
!$OMP DO
|
2023-02-06 19:26:58 +01:00
|
|
|
do g = 1, ao_num
|
|
|
|
|
do e = 1, ao_num
|
|
|
|
|
dm_ge_a = TCSCF_bi_ort_dm_ao_alpha(g,e)
|
|
|
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dm_ge_b = TCSCF_bi_ort_dm_ao_beta (g,e)
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dm_ge = dm_ge_a + dm_ge_b
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do d = 1, ao_num
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do k = 1, ao_num
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dm_dk_a = TCSCF_bi_ort_dm_ao_alpha(d,k)
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dm_dk_b = TCSCF_bi_ort_dm_ao_beta (d,k)
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dm_dk = dm_dk_a + dm_dk_b
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do mu = 1, ao_num
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do nu = 1, ao_num
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call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, e, k, i_mugd_nuek)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, e, k, nu, i_mugd_eknu)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, k, nu, e, i_mugd_knue)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, nu, k, e, i_mugd_nuke)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, e, nu, k, i_mugd_enuk)
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call give_integrals_3_body_bi_ort_ao(mu, g, d, k, e, nu, i_mugd_kenu)
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f_tmp(mu,nu) -= 0.5d0 * ( dm_ge * dm_dk * i_mugd_nuek &
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+ dm_ge_b * dm_dk_b * i_mugd_eknu &
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+ dm_ge_b * dm_dk_b * i_mugd_knue &
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- dm_ge_b * dm_dk * i_mugd_enuk &
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- dm_ge * dm_dk_b * i_mugd_kenu &
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- dm_ge_b * dm_dk_b * i_mugd_nuke &
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- dm_ge_a * dm_dk_a * i_mugd_nuke )
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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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enddo
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2023-04-27 18:03:30 +02:00
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!$OMP END DO NOWAIT
|
2023-02-06 19:26:58 +01:00
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2023-04-27 18:03:30 +02:00
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!$OMP CRITICAL
|
2023-02-06 19:26:58 +01:00
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do mu = 1, ao_num
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do nu = 1, ao_num
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fock_3e_uhf_ao_b(mu,nu) += f_tmp(mu,nu)
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enddo
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enddo
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2023-04-27 18:03:30 +02:00
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!$OMP END CRITICAL
|
2023-02-06 19:26:58 +01:00
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deallocate(f_tmp)
|
2023-04-27 18:03:30 +02:00
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!$OMP END PARALLEL
|
2023-02-06 19:26:58 +01:00
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call wall_time(tf)
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print *, ' total Wall time for fock_3e_uhf_ao_b =', tf - ti
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END_PROVIDER
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! ---
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