mirror of
https://github.com/QuantumPackage/qp2.git
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234 lines
7.9 KiB
Fortran
234 lines
7.9 KiB
Fortran
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! ---
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program compute_int_2e_ao_cpu
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implicit none
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_grid, 'radial external grid over')
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call write_int(6, my_n_pt_a_grid, 'angular external grid over')
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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call main()
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end
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! ---
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subroutine main()
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use cutc_module
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implicit none
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integer :: m
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integer :: i, j, k, l
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integer :: ipoint, jpoint
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double precision :: weight1, ao_i_r, ao_k_r
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double precision :: time0, time1
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double precision :: wall_time0, wall_time1
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double precision :: wall_ttime0, wall_ttime1
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double precision :: tt1, tt2
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double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int_2e_ao(:,:,:,:)
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call wall_time(time0)
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print*, ' start compute_int_2e_ao_cpu'
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! ---
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allocate(rn(3,nucl_num))
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allocate(aos_data1(n_points_final_grid,ao_num,4))
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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do k = 1, nucl_num
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rn(1,k) = nucl_coord(k,1)
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rn(2,k) = nucl_coord(k,2)
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rn(3,k) = nucl_coord(k,3)
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
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aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1)
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aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2)
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aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3)
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enddo
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
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aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
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aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
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enddo
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enddo
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allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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call wall_time(wall_time0)
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call wall_time(wall_ttime0)
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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 (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
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, grad1_u12(1,ipoint,2) &
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, grad1_u12(1,ipoint,3) &
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, grad1_u12(1,ipoint,4) )
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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do m = 1, 4
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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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, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(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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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of integ over r2 (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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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, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
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call wall_time(wall_ttime0)
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
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tt1 = 0.d0
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tt2 = 0.d0
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do m = 1, 3
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call wall_time(wall_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall_ttime1)
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tt1 += wall_ttime1 - wall_ttime0
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call wall_time(wall_ttime0)
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 &
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(wall_ttime1)
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tt2 += wall_ttime1 - wall_ttime0
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enddo
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write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2
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call wall_time(wall_ttime0)
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call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(wall_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time of A + A.T (sec) = ', wall_ttime1 - wall_ttime0
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call wall_time(wall_time1)
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write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (wall_time1 - wall_time0)
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deallocate(int_fct_long_range, grad1_u12, c_mat)
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deallocate(int_2e_ao, int2_grad1_u12_ao)
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deallocate(rn, aos_data1, aos_data2)
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call wall_time(time1)
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write(*,"(A,2X,F15.7)") ' wall time for compute_int_2e_ao_cpu (sec) = ', (time1 - time0)
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return
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end
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