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https://github.com/QuantumPackage/qp2.git
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91 lines
3.3 KiB
Fortran
91 lines
3.3 KiB
Fortran
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BEGIN_PROVIDER [double precision, f_psi_cas_ab, (n_points_final_grid,N_states)]
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&BEGIN_PROVIDER [double precision, on_top_cas_mu_r, (n_points_final_grid,N_states)]
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implicit none
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BEGIN_DOC
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!
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! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid and for all states and for a CAS wave function
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!
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! Assumes that the wave function in psi_det is developped within an active space defined
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!
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END_DOC
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integer :: ipoint,istate
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double precision :: wall0,wall1,r(3)
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double precision :: f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa
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double precision :: accu
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accu = 0.d0
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r = 0.d0
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istate = 1
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! To initialize parallelization
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call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
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call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
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call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
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provide final_grid_points act_2_rdm_ab_mo
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print*,'Providing f_psi_cas_ab..... '
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call wall_time(wall0)
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do istate = 1, N_states
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,r,f_ii_val_ab,two_bod_dens_ii,f_ia_val_ab,two_bod_dens_ia,f_aa_val_ab,two_bod_dens_aa) &
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!$OMP SHARED (n_points_final_grid,f_psi_cas_ab,on_top_cas_mu_r,final_grid_points,istate)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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! inactive-inactive part of f_psi(r1,r2)
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call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
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! inactive-active part of f_psi(r1,r2)
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call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
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! active-active part of f_psi(r1,r2)
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call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
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f_psi_cas_ab(ipoint,istate) = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
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on_top_cas_mu_r(ipoint,istate) = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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enddo
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call wall_time(wall1)
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print*,'Time to provide f_psi_cas_ab = ',wall1 - wall0
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [double precision, f_psi_hf_ab, (n_points_final_grid)]
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&BEGIN_PROVIDER [double precision, on_top_hf_mu_r, (n_points_final_grid)]
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implicit none
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BEGIN_DOC
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!
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! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid for a HF wave function
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!
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END_DOC
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integer :: ipoint
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double precision :: wall0,wall1,r(3),f_HF_val_ab,two_bod_dens
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f_psi_hf_ab = 0.d0
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r = 0.d0
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! To initialize parallelization
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call f_HF_valence_ab(r,r,f_HF_val_ab,two_bod_dens)
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call wall_time(wall0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,r,f_HF_val_ab,two_bod_dens) &
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!$OMP SHARED (n_points_final_grid,f_psi_hf_ab,on_top_hf_mu_r,final_grid_points)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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r(1) = final_grid_points(1,ipoint)
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r(2) = final_grid_points(2,ipoint)
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r(3) = final_grid_points(3,ipoint)
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call f_HF_valence_ab(r,r,f_HF_val_ab,two_bod_dens)
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f_psi_hf_ab(ipoint) = f_HF_val_ab
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on_top_hf_mu_r(ipoint) = two_bod_dens
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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(wall1)
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print*,'Time to provide f_psi_hf_ab = ',wall1 - wall0
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END_PROVIDER
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