341 lines
12 KiB
Fortran
341 lines
12 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)]
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BEGIN_DOC
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!
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! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
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!
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! where r1 = r(ipoint)
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!
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! if J(r1,r2) = u12 (j1b_type .eq. 1)
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!
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! int2_grad1_u12_ao(i,j,ipoint,:) = 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] \phi_i(r2) \phi_j(r2)
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! = 0.5 * [ v_ij_erf_rk_cst_mu(i,j,ipoint) * r(:) - x_v_ij_erf_rk_cst_mu(i,j,ipoint,:) ]
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!
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! if J(r1,r2) = u12 x v1 x v2 (j1b_type .eq. 3)
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!
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! int2_grad1_u12_ao(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ]
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! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ]
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! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:)
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! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:)
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! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint)
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, m, jpoint
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double precision :: time0, time1
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double precision :: x, y, z, w, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
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print*, ' providing int2_grad1_u12_ao ...'
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call wall_time(time0)
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PROVIDE j1b_type
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
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read(11) int2_grad1_u12_ao
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else
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if(j1b_type .eq. 0) then
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PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
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int2_grad1_u12_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
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!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
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!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
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int2_grad1_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
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int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
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int2_grad1_u12_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
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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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elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
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PROVIDE v_1b_grad
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PROVIDE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
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int2_grad1_u12_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp_x, tmp_y, tmp_z) &
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!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points, v_1b, v_1b_grad &
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!$OMP , v_ij_erf_rk_cst_mu_j1b, v_ij_u_cst_mu_j1b_an, x_v_ij_erf_rk_cst_mu_j1b, int2_grad1_u12_ao)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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y = final_grid_points(2,ipoint)
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z = final_grid_points(3,ipoint)
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tmp0 = 0.5d0 * v_1b(ipoint)
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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tmp_z = v_1b_grad(3,ipoint)
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do j = 1, ao_num
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do i = 1, ao_num
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tmp1 = tmp0 * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
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tmp2 = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
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int2_grad1_u12_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1) - tmp2 * tmp_x
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int2_grad1_u12_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2) - tmp2 * tmp_y
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int2_grad1_u12_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3) - tmp2 * tmp_z
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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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FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b_an x_v_ij_erf_rk_cst_mu_j1b
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elseif(j1b_type .ge. 100) then
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PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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PROVIDE grad1_u12_num
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double precision, allocatable :: tmp(:,:,:)
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allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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int2_grad1_u12_ao = 0.d0
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do m = 1, 3
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!call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, +1.d0 &
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! this work also because of the symmetry in K(1,2) and sign compensation in L(1,2,3)
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call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, -1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, grad1_u12_num(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
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enddo
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!! these dgemm are equivalent to
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!!$OMP PARALLEL &
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!!$OMP DEFAULT (NONE) &
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!!$OMP PRIVATE (j, i, ipoint, jpoint, w) &
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!!$OMP SHARED (int2_grad1_u12_ao, ao_num, n_points_final_grid, &
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!!$OMP n_points_extra_final_grid, final_weight_at_r_vector_extra, &
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!!$OMP aos_in_r_array_extra_transp, grad1_u12_num, tmp)
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!!$OMP DO SCHEDULE (static)
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!do ipoint = 1, n_points_final_grid
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! do j = 1, ao_num
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! do i = 1, ao_num
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! do jpoint = 1, n_points_extra_final_grid
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! w = -tmp(jpoint,i,j)
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! !w = tmp(jpoint,i,j) this work also because of the symmetry in K(1,2)
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! ! and sign compensation in L(1,2,3)
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! int2_grad1_u12_ao(i,j,ipoint,1) += w * grad1_u12_num(jpoint,ipoint,1)
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! int2_grad1_u12_ao(i,j,ipoint,2) += w * grad1_u12_num(jpoint,ipoint,2)
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! int2_grad1_u12_ao(i,j,ipoint,3) += w * grad1_u12_num(jpoint,ipoint,3)
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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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deallocate(tmp)
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else
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print *, ' j1b_type = ', j1b_type, 'not implemented yet'
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stop
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endif
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endif
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if(write_tc_integ.and.mpi_master) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao
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close(11)
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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endif
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_ao =', time1-time0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_points_final_grid)]
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BEGIN_DOC
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!
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! int2_grad1_u12_square_ao = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, m, jpoint
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double precision :: time0, time1
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double precision :: x, y, z, w, tmp_x, tmp_y, tmp_z, tmp0, tmp1, tmp2
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print*, ' providing int2_grad1_u12_square_ao ...'
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call wall_time(time0)
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PROVIDE j1b_type
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if(j1b_type .eq. 0) then
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PROVIDE int2_grad1u2_grad2u2
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
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if(use_ipp) then
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! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance
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PROVIDE u12sq_j1bsq grad12_j12
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
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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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FREE u12sq_j1bsq grad12_j12
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else
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PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
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int2_grad1_u12_square_ao = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12, u12_grad1_u12_j1b_grad1_j1b)
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!$OMP DO SCHEDULE (static)
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
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endif
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elseif(j1b_type .ge. 100) then
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PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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PROVIDE grad1_u12_squared_num
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double precision, allocatable :: tmp(:,:,:)
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allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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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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int2_grad1_u12_square_ao = 0.d0
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call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, -0.5d0 &
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, tmp(1,1,1), n_points_extra_final_grid, grad1_u12_squared_num(1,1), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num)
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!! this dgemm is equivalen to
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!!$OMP PARALLEL &
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!!$OMP DEFAULT (NONE) &
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!!$OMP PRIVATE (i, j, ipoint, jpoint, w) &
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!!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, &
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!!$OMP n_points_extra_final_grid, final_weight_at_r_vector_extra, &
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!!$OMP aos_in_r_array_extra_transp, grad1_u12_squared_num, tmp)
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!!$OMP DO SCHEDULE (static)
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!do ipoint = 1, n_points_final_grid
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! do j = 1, ao_num
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! do i = 1, ao_num
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! do jpoint = 1, n_points_extra_final_grid
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! w = -0.5d0 * tmp(jpoint,i,j)
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! int2_grad1_u12_square_ao(i,j,ipoint) += w * grad1_u12_squared_num(jpoint,ipoint)
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! enddo
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! enddo
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! enddo
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!enddo
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!!$OMP END DO
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!!$OMP END PARALLEL
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deallocate(tmp)
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else
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print *, ' j1b_type = ', j1b_type, 'not implemented yet'
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stop
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endif
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
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call print_memory_usage()
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END_PROVIDER
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! ---
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