mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
158 lines
5.7 KiB
Fortran
158 lines
5.7 KiB
Fortran
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! ---
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subroutine provide_int2_grad1_u12_ao_gpu()
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use gpu_module
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BEGIN_DOC
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!
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! int2_grad1_u12_ao(i,j,ipoint,1) = \int dr2 [\grad1 u(r1,r2)]_x1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,2) = \int dr2 [\grad1 u(r1,r2)]_y1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,3) = \int dr2 [\grad1 u(r1,r2)]_z1 \chi_i(r2) \chi_j(r2)
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! int2_grad1_u12_ao(i,j,ipoint,4) = \int dr2 [-(1/2) [\grad1 u(r1,r2)]^2] \chi_i(r2) \chi_j(r2)
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!
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!
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! tc_int_2e_ao(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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! 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, jpoint
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integer :: n_blocks, n_rest, n_pass
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integer :: i_blocks, i_rest, i_pass, ii
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double precision :: mem, n_double
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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, time2, tc1, tc2, tc
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:), tc_int_2e_ao(:,:,:,:)
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double precision, allocatable :: tmp(:,:,:), c_mat(:,:,:), tmp_grad1_u12(:,:,:)
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double precision, external :: get_ao_two_e_integral
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PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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PROVIDE final_weight_at_r_vector aos_grad_in_r_array_transp_bis final_weight_at_r_vector aos_in_r_array_transp
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print*, ' start provide_int2_grad1_u12_ao_gpu ...'
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call wall_time(time0)
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call total_memory(mem)
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mem = max(1.d0, qp_max_mem - mem)
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n_double = mem * 1.d8
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n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
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n_rest = int(mod(n_points_final_grid, n_blocks))
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n_pass = int((n_points_final_grid - n_rest) / n_blocks)
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call write_int(6, n_pass, 'Number of passes')
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call write_int(6, n_blocks, 'Size of the blocks')
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call write_int(6, n_rest, 'Size of the last block')
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! ---
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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allocate(tc_int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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double precision, allocatable :: aos_data1(:,:,:)
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double precision, allocatable :: aos_data2(:,:,:)
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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, 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(i,ipoint)
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aos_data1(ipoint,k,2) = aos_grad_in_r_array(i,ipoint,1)
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aos_data1(ipoint,k,3) = aos_grad_in_r_array(i,ipoint,2)
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aos_data1(ipoint,k,4) = aos_grad_in_r_array(i,ipoint,3)
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enddo
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do ipoint = 1, n_points_extra_final_grid
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aos_data1(ipoint,k,1) = aos_in_r_array_extra(i,ipoint)
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aos_data1(ipoint,k,2) = aos_grad_in_r_array_extra(i,ipoint,1)
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aos_data1(ipoint,k,3) = aos_grad_in_r_array_extra(i,ipoint,2)
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aos_data1(ipoint,k,4) = aos_grad_in_r_array_extra(i,ipoint,3)
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enddo
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enddo
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call tc_int_bh(n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, &
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jBH_size, jBH_m, jBH_n, jBH_o, jBH_c, &
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final_grid_points, final_grid_points_extra, nucl_coord, &
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final_weight_at_r_vector, final_weight_at_r_vector_extra, &
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aos_data1, aos_data2, int2_grad1_u12_ao, tc_int_2e_ao)
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! ---
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call wall_time(time1)
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PROVIDE ao_integrals_map
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(ao_num, tc_int_2e_ao, ao_integrals_map) &
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!$OMP PRIVATE(i, j, k, l)
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!$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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tc_int_2e_ao(k,i,l,j) = tc_int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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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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call wall_time(time2)
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print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (time2 - time1) / 60.d0
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call print_memory_usage()
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! ---
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print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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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(:,:,:,1:3)
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close(11)
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print*, ' Saving tc_int_2e_ao 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) tc_int_2e_ao(:,:,:,i)
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enddo
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close(11)
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! ----
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deallocate(int2_grad1_u12_ao)
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deallocate(tc_int_2e_ao)
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call wall_time(time2)
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print*, ' wall time for tc_int_2e_ao (min) = ', (time2-time1) / 60.d0
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call print_memory_usage()
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! ---
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call wall_time(time1)
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print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
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return
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end
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! ---
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