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added f_hf_cholesky without big storage in memory
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18
plugins/local/basis_correction/test_chol_bas.irp.f
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18
plugins/local/basis_correction/test_chol_bas.irp.f
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@ -0,0 +1,18 @@
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program pouet
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implicit none
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call test
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end
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subroutine test
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implicit none
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! provide mos_times_cholesky_r1
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! provide mos_times_cholesky_r2
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integer :: ipoint
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double precision :: accu,weight
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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! accu += dabs(mu_of_r_hf(ipoint) - mu_of_r_hf_old(ipoint)) * weight
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accu += dabs(f_hf_sparse_cholesky(ipoint) - f_hf_cholesky(ipoint)) * weight
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enddo
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print*,'accu = ',accu
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end
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@ -146,9 +146,9 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
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!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
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!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
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double precision :: u_dot_v,wall0,wall1
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double precision :: u_dot_v,wall0,wall1
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if(elec_alpha_num == elec_beta_num)then
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if(elec_alpha_num == elec_beta_num)then
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provide mos_times_cholesky_r1
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print*,'providing f_hf_cholesky ...'
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print*,'providing f_hf_cholesky ...'
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call wall_time(wall0)
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call wall_time(wall0)
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provide mos_times_cholesky_r1
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!$OMP PARALLEL DO &
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,m) &
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!$OMP PRIVATE (ipoint,m) &
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@ -167,6 +167,8 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
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print*,'Time to provide f_hf_cholesky = ',wall1-wall0
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print*,'Time to provide f_hf_cholesky = ',wall1-wall0
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free mos_times_cholesky_r1
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free mos_times_cholesky_r1
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else
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else
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print*,'providing f_hf_cholesky ...'
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call wall_time(wall0)
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provide mos_times_cholesky_r2 mos_times_cholesky_r1
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provide mos_times_cholesky_r2 mos_times_cholesky_r1
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!$OMP PARALLEL DO &
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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@ -198,10 +200,11 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
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double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
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double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
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if(elec_alpha_num == elec_beta_num)then
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if(elec_alpha_num == elec_beta_num)then
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call wall_time(wall0)
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call wall_time(wall0)
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! !$OMP PARALLEL DO &
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!$OMP PARALLEL DO &
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! !$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint,m) &
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!$OMP PRIVATE (accu_1,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
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! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid)
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!$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp) &
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!$OMP ShARED (cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid,cholesky_mo,n_basis_orb)
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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f_hf_sparse_cholesky(ipoint) = 0.d0
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f_hf_sparse_cholesky(ipoint) = 0.d0
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do p = 1, cholesky_mo_num
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do p = 1, cholesky_mo_num
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@ -219,16 +222,17 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
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enddo
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enddo
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f_hf_sparse_cholesky(ipoint) *= 2.D0
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f_hf_sparse_cholesky(ipoint) *= 2.D0
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enddo
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enddo
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! !$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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call wall_time(wall1)
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print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
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print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
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else
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else
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call wall_time(wall0)
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call wall_time(wall0)
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! !$OMP PARALLEL DO &
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!$OMP PARALLEL DO &
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! !$OMP DEFAULT (NONE) &
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!$OMP DEFAULT (NONE) &
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! !$OMP PRIVATE (ipoint,m) &
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!$OMP PRIVATE (accu_2,accu_1,ipoint,p,ii,i,mm,m,mo_i_r1,mo_b_r1) &
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! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid)
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!$OMP ShARED (n_occ_val_orb_for_hf,list_valence_orb_for_hf,list_basis,mos_in_r_array_omp) &
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!$OMP ShARED (cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid,cholesky_mo,n_basis_orb)
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do ipoint = 1, n_points_final_grid
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do ipoint = 1, n_points_final_grid
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f_hf_sparse_cholesky(ipoint) = 0.d0
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f_hf_sparse_cholesky(ipoint) = 0.d0
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do p = 1, cholesky_mo_num
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do p = 1, cholesky_mo_num
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@ -256,7 +260,7 @@ BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
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enddo
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enddo
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f_hf_sparse_cholesky(ipoint) *= 2.D0
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f_hf_sparse_cholesky(ipoint) *= 2.D0
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enddo
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enddo
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! !$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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call wall_time(wall1)
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print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
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print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
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endif
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endif
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