246 lines
9.4 KiB
Fortran
246 lines
9.4 KiB
Fortran
! ---
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double precision function three_e_5_idx_exch12_bi_ort(m,l,i,k,j) result(integral)
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implicit none
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integer, intent(in) :: m,l,j,k,i
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integral = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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end
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> :: : notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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!
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END_DOC
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implicit none
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision, allocatable :: grad_mli(:,:), orb_mat(:,:,:)
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double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:)
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double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:)
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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call print_memory_usage
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print *, ' Providing the three_e_5_idx_bi_ort ...'
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call wall_time(wall0)
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three_e_5_idx_direct_bi_ort (:,:,:,:,:) = 0.d0
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three_e_5_idx_cycle_1_bi_ort(:,:,:,:,:) = 0.d0
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three_e_5_idx_cycle_2_bi_ort(:,:,:,:,:) = 0.d0
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three_e_5_idx_exch23_bi_ort (:,:,:,:,:) = 0.d0
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three_e_5_idx_exch13_bi_ort (:,:,:,:,:) = 0.d0
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call print_memory_usage
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allocate(tmp_mat(mo_num,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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orb_mat(ipoint,l,i) = final_weight_at_r_vector(ipoint) &
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* mos_l_in_r_array_transp(ipoint,l) &
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* mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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tmp_mat = 0.d0
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call print_memory_usage
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do m = 1, mo_num
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allocate(grad_mli(n_points_final_grid,mo_num))
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do i=1,mo_num
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!$OMP PARALLEL DO PRIVATE (l,ipoint)
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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grad_mli(ipoint,l) = &
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int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) +&
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int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) +&
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int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0,&
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL PRIVATE(j,k,l)
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!$OMP DO
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
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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 DO
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do j = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,k,i,l,j) = three_e_5_idx_direct_bi_ort(m,k,i,l,j) - tmp_mat(l,j,k)
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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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enddo
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deallocate(grad_mli)
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num))
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do i=1,mo_num
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!$OMP PARALLEL DO PRIVATE (l,ipoint)
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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rm_grad_ik(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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rm_grad_ik(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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rm_grad_ik(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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rk_grad_im(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
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rk_grad_im(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
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rk_grad_im(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
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lm_grad_ik, 3*n_points_final_grid, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(j,k,l)
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
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lm_grad_ik, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(j,k,l)
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,k,j)
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three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,j,l)
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three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,l,j)
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three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,j,k)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
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lk_grad_mi, 3*n_points_final_grid, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(j,k,l)
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l)
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three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) = three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) - tmp_mat(l,j,k)
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three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k)
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three_e_5_idx_exch13_bi_ort (m,l,i,k,j) = three_e_5_idx_exch13_bi_ort (m,l,i,k,j) - tmp_mat(k,j,l)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
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lk_grad_mi, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(j,k,l)
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,j,k)
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three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,l,j)
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three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,j,l)
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three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,k,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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enddo
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deallocate(rm_grad_ik)
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deallocate(rk_grad_im)
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deallocate(lk_grad_mi)
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deallocate(lm_grad_ik)
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enddo
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deallocate(tmp_mat)
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deallocate(orb_mat)
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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