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added f_hf_cholesky without big storage in memory

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eginer 2024-05-23 10:17:31 +02:00
parent 70f8019960
commit 49a96d4400
2 changed files with 34 additions and 12 deletions
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18
plugins/local/basis_correction/test_chol_bas.irp.f Normal file
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@ -0,0 +1,18 @@
program pouet
implicit none
call test
end
subroutine test
implicit none
! provide mos_times_cholesky_r1
! provide mos_times_cholesky_r2
integer :: ipoint
double precision :: accu,weight
accu = 0.d0
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
! accu += dabs(mu_of_r_hf(ipoint) - mu_of_r_hf_old(ipoint)) * weight
accu += dabs(f_hf_sparse_cholesky(ipoint) - f_hf_cholesky(ipoint)) * weight
enddo
print*,'accu = ',accu
end

28
src/mu_of_r/f_hf_cholesky.irp.f
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@ -146,9 +146,9 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI !! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
double precision :: u_dot_v,wall0,wall1 double precision :: u_dot_v,wall0,wall1
if(elec_alpha_num == elec_beta_num)then if(elec_alpha_num == elec_beta_num)then
provide mos_times_cholesky_r1
print*,'providing f_hf_cholesky ...' print*,'providing f_hf_cholesky ...'
call wall_time(wall0) call wall_time(wall0)
provide mos_times_cholesky_r1
!$OMP PARALLEL DO & !$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,m) & !$OMP PRIVATE (ipoint,m) &
@ -167,6 +167,8 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
print*,'Time to provide f_hf_cholesky = ',wall1-wall0 print*,'Time to provide f_hf_cholesky = ',wall1-wall0
free mos_times_cholesky_r1 free mos_times_cholesky_r1
else else
print*,'providing f_hf_cholesky ...'
call wall_time(wall0)
provide mos_times_cholesky_r2 mos_times_cholesky_r1 provide mos_times_cholesky_r2 mos_times_cholesky_r1
!$OMP PARALLEL DO & !$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
@ -198,10 +200,11 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1 double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
if(elec_alpha_num == elec_beta_num)then if(elec_alpha_num == elec_beta_num)then
call wall_time(wall0) call wall_time(wall0)
! !$OMP PARALLEL DO & !$OMP PARALLEL DO &
! !$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint,m) & !$OMP PRIVATE (accu_1,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid) !$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp) &
!$OMP ShARED (cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid,cholesky_mo,n_basis_orb)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
f_hf_sparse_cholesky(ipoint) = 0.d0 f_hf_sparse_cholesky(ipoint) = 0.d0
do p = 1, cholesky_mo_num do p = 1, cholesky_mo_num
@ -219,16 +222,17 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
enddo enddo
f_hf_sparse_cholesky(ipoint) *= 2.D0 f_hf_sparse_cholesky(ipoint) *= 2.D0
enddo enddo
! !$OMP END PARALLEL DO !$OMP END PARALLEL DO
call wall_time(wall1) call wall_time(wall1)
print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0 print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
else else
call wall_time(wall0) call wall_time(wall0)
! !$OMP PARALLEL DO & !$OMP PARALLEL DO &
! !$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint,m) & !$OMP PRIVATE (accu_2,accu_1,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid) !$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp) &
!$OMP ShARED (cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid,cholesky_mo,n_basis_orb)
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
f_hf_sparse_cholesky(ipoint) = 0.d0 f_hf_sparse_cholesky(ipoint) = 0.d0
do p = 1, cholesky_mo_num do p = 1, cholesky_mo_num
@ -256,7 +260,7 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
enddo enddo
f_hf_sparse_cholesky(ipoint) *= 2.D0 f_hf_sparse_cholesky(ipoint) *= 2.D0
enddo enddo
! !$OMP END PARALLEL DO !$OMP END PARALLEL DO
call wall_time(wall1) call wall_time(wall1)
print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0 print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
endif endif