mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-29 16:44:03 +02:00
135 lines
4.5 KiB
Fortran
135 lines
4.5 KiB
Fortran
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! ---
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subroutine provide_int2_grad1_u12_ao()
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implicit none
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integer :: ipoint, i, j, m, 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 :: time0, time1
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double precision :: mem, n_double
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double precision, allocatable :: tmp(:,:,:)
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double precision, allocatable :: tmp_grad1_u12(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
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print*, ' start provide_int2_grad1_u12_ao ...'
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call wall_time(time0)
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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) = -(1/2) \int dr2 [\grad1 u(r1,r2)]^2 \chi_i(r2) \chi_j(r2)
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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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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allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,4))
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do i_pass = 1, n_pass
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ii = (i_pass-1)*n_blocks + 1
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_blocks, ipoint) &
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!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
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!$OMP DO
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do i_blocks = 1, n_blocks
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ipoint = ii - 1 + i_blocks ! r1
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), tmp_grad1_u12(1,i_blocks,4))
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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, 4
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call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
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enddo
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enddo
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deallocate(tmp_grad1_u12)
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if(n_rest .gt. 0) then
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allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,4))
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ii = n_pass*n_blocks + 1
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i_rest, ipoint) &
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!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12)
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!$OMP DO
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do i_rest = 1, n_rest
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ipoint = ii - 1 + i_rest ! r1
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), tmp_grad1_u12(1,i_rest,4))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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do m = 1, 4
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call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
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, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
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enddo
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deallocate(tmp_grad1_u12)
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endif
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deallocate(tmp)
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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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deallocate(int2_grad1_u12_ao)
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call wall_time(time1)
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print*, ' wall time for provide_int2_grad1_u12_ao (min) = ', (time1-time0) / 60.d0
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call print_memory_usage()
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end
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! ---
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