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https://github.com/QuantumPackage/qp2.git
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added loops
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AbdAmmar
parent
d872d60e70
commit
f8bff47122
@ -65,27 +65,59 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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PROVIDE int2_grad1_u12_square_ao
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PROVIDE int2_grad1_u12_square_ao
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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if(tc_save_mem) then
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!$OMP PARALLEL &
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print*, ' LOOPS are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP PARALLEL &
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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 DEFAULT (NONE) &
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!$OMP DO SCHEDULE (static)
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!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
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do i = 1, ao_num
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!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
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do k = 1, ao_num
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!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
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do ipoint = 1, n_points_final_grid
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!$OMP DO COLLAPSE(4)
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c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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do i = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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do j = 1, ao_num
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ao_two_e_tc_tot(j,l,k,i) = 0.d0
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do ipoint = 1, n_points_final_grid
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weight1 = final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) + int2_grad1_u12_square_ao(j,l,ipoint) * weight1 * ao_i_r * ao_k_r
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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else
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
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print*, ' DGEMM are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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!$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 dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
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deallocate(c_mat)
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endif
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FREE int2_grad1_u12_square_ao
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FREE int2_grad1_u12_square_ao
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if( (tc_integ_type .eq. "semi-analytic") .and. &
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if( (tc_integ_type .eq. "semi-analytic") .and. &
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@ -96,6 +128,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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! an additional term is added here directly instead of
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! an additional term is added here directly instead of
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! being added in int2_grad1_u12_square_ao for performance
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! being added in int2_grad1_u12_square_ao for performance
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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PROVIDE int2_u2_env2
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PROVIDE int2_u2_env2
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!$OMP PARALLEL &
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!$OMP PARALLEL &
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@ -127,10 +160,13 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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deallocate(c_mat)
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FREE int2_u2_env2
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FREE int2_u2_env2
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endif ! use_ipp
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endif ! use_ipp
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deallocate(c_mat)
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call wall_time(time1)
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print*, ' done with Hermitian part after (min) ', (time1 - time0) / 60.d0
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call print_memory_usage()
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! ---
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! ---
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@ -138,38 +174,73 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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PROVIDE int2_grad1_u12_ao
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PROVIDE int2_grad1_u12_ao
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allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
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if(tc_save_mem) then
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!$OMP PARALLEL &
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print*, ' LOOPS are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
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!$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, b_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$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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weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
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!$OMP PARALLEL &
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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!$OMP DEFAULT (NONE) &
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
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!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
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b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
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!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
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b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
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!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
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b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
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!$OMP DO COLLAPSE(4)
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do i = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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do j = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) &
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+ weight1 * int2_grad1_u12_ao(j,l,ipoint,1) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) &
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+ weight1 * int2_grad1_u12_ao(j,l,ipoint,2) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) &
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+ weight1 * int2_grad1_u12_ao(j,l,ipoint,3) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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do m = 1, 3
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else
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
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, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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enddo
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deallocate(b_mat)
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print*, ' DGEMM are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
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allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
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!$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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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
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b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
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b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do m = 1, 3
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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,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
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, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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enddo
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deallocate(b_mat)
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end if
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FREE int2_grad1_u12_ao
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FREE int2_grad1_u12_ao
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if(tc_integ_type .eq. "semi-analytic") then
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if(tc_integ_type .eq. "semi-analytic") then
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@ -178,16 +249,22 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
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endif ! var_tc
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endif ! var_tc
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call wall_time(time1)
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print*, ' done with non-Hermitian part after (min) ', (time1 - time0) / 60.d0
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call print_memory_usage()
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! ---
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! ---
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call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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! ---
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PROVIDE ao_integrals_map
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PROVIDE ao_integrals_map
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
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!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
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!$OMP PRIVATE(i, j, k, l)
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!$OMP PRIVATE(i, j, k, l)
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!$OMP DO
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!$OMP DO COLLAPSE(4)
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do j = 1, ao_num
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do j = 1, ao_num
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do l = 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 i = 1, ao_num
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