mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
308 lines
9.1 KiB
Fortran
308 lines
9.1 KiB
Fortran
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BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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!
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! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, k, l
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double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
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double precision :: time0, time1
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double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
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print*, ' providing tc_grad_square_ao_test ...'
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call wall_time(time0)
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if(read_tc_integ) then
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
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read(11) tc_grad_square_ao_test
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close(11)
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else
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provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
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allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
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!$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 l = 1, ao_num
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tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,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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tc_grad_square_ao_test = 0.d0
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
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deallocate(tmp, b_mat)
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call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
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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/tc_grad_square_ao_test', action="write")
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call ezfio_set_work_empty(.False.)
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write(11) tc_grad_square_ao_test
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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 tc_grad_square_ao_test = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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!
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! tc_grad_square_ao_test_ref(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
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!
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END_DOC
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implicit none
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integer :: ipoint, i, j, k, l
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double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
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double precision :: time0, time1
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double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
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print*, ' providing tc_grad_square_ao_test_ref ...'
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call wall_time(time0)
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provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test
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allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
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b_mat = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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tmp = 0.d0
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, l, ipoint) &
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!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test)
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!$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 l = 1, ao_num
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tmp(l,j,ipoint) = u12sq_j1bsq_test(l,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,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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ac_mat = 0.d0
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, ac_mat, ao_num*ao_num)
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deallocate(tmp, b_mat)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l) &
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!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do k = 1, ao_num
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tc_grad_square_ao_test_ref(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(ac_mat)
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j
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double precision :: tmp_x, tmp_y, tmp_z
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double precision :: tmp1
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double precision :: time0, time1
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print*, ' providing u12sq_j1bsq_test ...'
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call wall_time(time0)
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do ipoint = 1, n_points_final_grid
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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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tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
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do j = 1, ao_num
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do i = 1, ao_num
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u12sq_j1bsq_test(i,j,ipoint) = tmp1 * int2_u2_j1b2_test(i,j,ipoint)
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enddo
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enddo
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enddo
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: x, y, z
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double precision :: tmp_v, tmp_x, tmp_y, tmp_z
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double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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print*, ' providing u12_grad1_u12_j1b_grad1_j1b_test ...'
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provide int2_u_grad1u_x_j1b2_test
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call wall_time(time0)
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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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tmp_v = 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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tmp3 = tmp_v * tmp_x
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tmp4 = tmp_v * tmp_y
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tmp5 = tmp_v * tmp_z
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tmp6 = -x * tmp3
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tmp7 = -y * tmp4
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tmp8 = -z * tmp5
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do j = 1, ao_num
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do i = 1, ao_num
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tmp9 = int2_u_grad1u_j1b2_test(i,j,ipoint)
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u12_grad1_u12_j1b_grad1_j1b_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,1) &
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+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,2) &
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+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
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enddo
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enddo
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enddo
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ]
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implicit none
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integer :: ipoint, i, j, m, igauss
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double precision :: r(3), delta, coef
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double precision :: tmp1
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double precision :: time0, time1
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double precision, external :: overlap_gauss_r12_ao
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provide int2_grad1u2_grad2u2_j1b2_test
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print*, ' providing grad12_j12_test ...'
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call wall_time(time0)
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PROVIDE j1b_type
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if(j1b_type .eq. 3) then
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do ipoint = 1, n_points_final_grid
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tmp1 = v_1b(ipoint)
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tmp1 = tmp1 * tmp1
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do j = 1, ao_num
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do i = 1, ao_num
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grad12_j12_test(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
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enddo
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enddo
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enddo
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else
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grad12_j12_test = 0.d0
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = 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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do igauss = 1, n_max_fit_slat
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delta = expo_gauss_1_erf_x_2(igauss)
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coef = coef_gauss_1_erf_x_2(igauss)
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grad12_j12_test(i,j,ipoint) += -0.25d0 * coef * overlap_gauss_r12_ao(r, delta, i, j)
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enddo
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enddo
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enddo
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enddo
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endif
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call wall_time(time1)
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print*, ' Wall time for grad12_j12_test = ', time1 - time0
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END_PROVIDER
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! ---
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