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https://github.com/QuantumPackage/qp2.git
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40 lines
1.3 KiB
Fortran
40 lines
1.3 KiB
Fortran
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BEGIN_PROVIDER [double precision, f_psi_cas_ab_old, (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
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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,k,l,istate
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double precision :: wall0,wall1
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print*,'Providing f_psi_cas_ab_old ..... '
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provide full_occ_2_rdm_ab_mo
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call wall_time(wall0)
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provide core_inact_act_V_kl_contracted full_occ_2_rdm_cntrctd
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,k,l,istate) &
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!$OMP SHARED (n_core_inact_act_orb, n_points_final_grid, full_occ_2_rdm_cntrctd, core_inact_act_V_kl_contracted, f_psi_cas_ab_old,N_states)
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!$OMP DO
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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f_psi_cas_ab_old(ipoint,istate) = 0.d0
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do l = 1, n_core_inact_act_orb ! 2
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do k = 1, n_core_inact_act_orb ! 1
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f_psi_cas_ab_old(ipoint,istate) += core_inact_act_V_kl_contracted(k,l,ipoint) * full_occ_2_rdm_cntrctd(k,l,ipoint,istate)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(wall1)
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print*,'Time to provide f_psi_cas_ab_old = ',wall1 - wall0
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END_PROVIDER
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