10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 12:55:37 +01:00
QuantumPackage/plugins/local/tc_int/compute_no_gpu.irp.f
2024-08-13 12:19:30 +02:00

133 lines
4.0 KiB
Fortran

! ---
program compute_no_gpu
implicit none
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
call main()
end
! ---
subroutine main()
use cutc_module
implicit none
integer :: i, j, k, l, ipoint
double precision :: time0, time1
double precision :: tt0, tt1
double precision :: acc_thr, err_tot, nrm_tot, err_loc
double precision :: noL_0e_gpu(1)
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
double precision, allocatable :: tmp(:,:,:,:)
double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:)
double precision, allocatable :: noL_1e_gpu(:,:)
double precision, allocatable :: noL_2e_gpu(:,:,:,:)
PROVIDE mo_l_coef mo_r_coef
PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
call wall_time(time0)
print*, ' start compute_no_gpu'
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
call wall_time(tt0)
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
read(11) int2_grad1_u12_ao
close(11)
call wall_time(tt1)
write(*,"(A,2X,F15.7)") ' wall time for reading (sec) = ', (tt1 - tt0)
allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num))
call wall_time(tt0)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint) &
!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
!$OMP DO SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
enddo
!$OMP END DO
!$OMP END PARALLEL
deallocate(int2_grad1_u12_ao)
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
do ipoint = 1, n_points_final_grid
do i = 1, mo_num
do j = 1, mo_num
int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(tt1)
write(*,"(A,2X,F15.7)") ' wall time for 3e-tensor (sec) = ', (tt1 - tt0)
deallocate(tmp)
allocate(noL_2e_gpu(mo_num,mo_num,mo_num,mo_num))
allocate(noL_1e_gpu(mo_num,mo_num))
call cutc_no(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
final_weight_at_r_vector(1), &
mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
int2_grad1_u12_bimo_t(1,1,1,1), noL_2e_gpu(1,1,1,1), noL_1e_gpu(1,1), noL_0e_gpu(1))
deallocate(int2_grad1_u12_bimo_t)
deallocate(noL_2e_gpu)
deallocate(noL_1e_gpu)
call wall_time(time1)
write(*,"(A,2X,F15.7)") ' wall time for compute_no_gpu (sec) = ', (time1 - time0)
return
end
! ---