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https://github.com/QuantumPackage/qp2.git
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343 lines
13 KiB
Fortran
343 lines
13 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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!
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! CHEMIST NOTATION IS USED
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!
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! ao_two_e_tc_tot(k,i,l,j) = (ki|V^TC(r_12)|lj)
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! = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator
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! = tc_grad_and_lapl_ao(k,i,l,j) + tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
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! AND IF(var_tc):
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!
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! ao_two_e_tot(k,i,l,j) = (ki|V^TC(r_12) + [(V^TC)(r_12)]^\dagger|lj) / 2.0
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! = tc_grad_square_ao(k,i,l,j) + ao_two_e_coul(k,i,l,j)
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!
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!
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! where:
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!
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! tc_grad_and_lapl_ao(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) . \grad_1 | ij >
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! = -1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 (-1) \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2)
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!
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! tc_grad_square_ao(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_2 u(r1,r2)|^2 | ij>
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!
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! ao_two_e_coul(k,i,l,j) = < l k | 1/r12 | j i > = ( k i | 1/r12 | l j )
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!
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END_DOC
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implicit none
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integer :: i, j, k, l, m, ipoint
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double precision :: weight1, ao_k_r, ao_i_r
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double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
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double precision :: time0, time1
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double precision, allocatable :: c_mat(:,:,:)
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logical, external :: ao_two_e_integral_zero
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double precision, external :: get_ao_two_e_integral
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double precision, external :: ao_two_e_integral
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PROVIDe tc_integ_type
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PROVIDE env_type
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PROVIDE j2e_type
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PROVIDE j1e_type
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call wall_time(time0)
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print *, ' providing ao_two_e_tc_tot ...'
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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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if(read_tc_integ) then
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print*, ' Reading ao_two_e_tc_tot from ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
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do i = 1, ao_num
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read(11) ao_two_e_tc_tot(:,:,:,i)
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enddo
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close(11)
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else
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PROVIDE tc_integ_type
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print*, ' approach for integrals: ', tc_integ_type
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! ---
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PROVIDE int2_grad1_u12_square_ao
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if(tc_save_mem_loops) then
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print*, ' LOOPS are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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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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!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
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!$OMP DO COLLAPSE(3)
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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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!$OMP END DO
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!$OMP END PARALLEL
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else
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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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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
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deallocate(c_mat)
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endif
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FREE int2_grad1_u12_square_ao
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if( (tc_integ_type .eq. "semi-analytic") .and. &
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(j2e_type .eq. "Mu") .and. &
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((env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss")) .and. &
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use_ipp ) then
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! an additional term is added here directly instead of
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! being added in int2_grad1_u12_square_ao for performance
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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PROVIDE int2_u2_env2
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!$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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!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector, &
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!$OMP env_square_grad, env_square_lapl, aos_grad_in_r_array_transp_bis)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = 0.25d0 * final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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c_mat(ipoint,k,i) = weight1 * ( ao_k_r * ao_i_r * env_square_lapl(ipoint) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) * env_square_grad(ipoint,1) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) * env_square_grad(ipoint,2) &
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+ (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) + ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) * env_square_grad(ipoint,3) )
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
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deallocate(c_mat)
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FREE int2_u2_env2
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endif ! use_ipp
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call wall_time(time1)
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print*, ' done with Hermitian part after (min) ', (time1 - time0) / 60.d0
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call print_memory_usage()
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! ---
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if(.not. var_tc) then
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PROVIDE int2_grad1_u12_ao
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if(tc_save_mem_loops) then
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print*, ' LOOPS are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
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!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
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!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
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!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
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!$OMP DO COLLAPSE(3)
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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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!$OMP END DO
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!$OMP END PARALLEL
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else
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print*, ' DGEMM are used to evaluate non-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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do m = 1, 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, 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 = 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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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 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, 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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enddo
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deallocate(c_mat)
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end if
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if(tc_integ_type .eq. "semi-analytic") then
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FREE int2_grad1_u2e_ao
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endif
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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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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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logical :: integ_zero
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double precision :: integ_val
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print*, ' adding ERI to ao_two_e_tc_tot ...'
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if(tc_save_mem) then
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print*, ' ao_integrals_map will not be used'
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
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!$OMP SHARED(ao_num, ao_two_e_tc_tot)
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!$OMP DO COLLAPSE(3)
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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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integ_zero = ao_two_e_integral_zero(i,j,k,l)
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if(.not. integ_zero) then
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! i,k : r1 j,l : r2
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integ_val = ao_two_e_integral(i,k,j,l)
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ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + integ_val
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endif
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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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else
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! print*, ' ao_integrals_map will be used'
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! PROVIDE ao_integrals_map
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print*,'Cholesky vectors will be used '
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double precision :: get_ao_integ_chol,eri
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eri = get_ao_integ_chol(1,1,1,1) ! FOR OPENMP
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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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!$OMP SHARED(ao_num, ao_two_e_tc_tot) &
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!$OMP PRIVATE(i, j, k, l,eri)
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!$OMP DO COLLAPSE(3)
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do k = 1, ao_num
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! < 1:i, 2:j | 1:k, 2:l >
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! eri = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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eri = get_ao_integ_chol(i,k,j,l)
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ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + eri
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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! FREE ao_integrals_map
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endif
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if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then
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FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
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endif
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endif ! read_tc_integ
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if(write_tc_integ .and. mpi_master) then
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print*, ' Saving ao_two_e_tc_tot in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
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call ezfio_set_work_empty(.False.)
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do i = 1, ao_num
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write(11) ao_two_e_tc_tot(:,:,:,i)
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enddo
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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 ao_two_e_tc_tot (min) = ', (time1 - time0) / 60.d0
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call print_memory_usage()
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END_PROVIDER
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! ---
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