152 lines
5.0 KiB
Fortran
152 lines
5.0 KiB
Fortran
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BEGIN_PROVIDER [double precision, mu_of_r_prov, (n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! general variable for mu(r)
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!
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! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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! in the two-body density matrix are excluded
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END_DOC
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integer :: ipoint,istate
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double precision :: wall0,wall1
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print*,'providing mu_of_r ...'
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! PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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call wall_time(wall0)
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if (read_mu_of_r) then
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print*,'Reading mu(r) from disk ...'
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call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_prov)
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return
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endif
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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if(mu_of_r_potential.EQ."hf")then
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mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
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mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
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else
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print*,'you requested the following mu_of_r_potential'
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print*,mu_of_r_potential
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print*,'which does not correspond to any of the options for such keyword'
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stop
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endif
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enddo
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enddo
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if (write_mu_of_r) then
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print*,'Writing mu(r) on disk ...'
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call ezfio_set_mu_of_r_io_mu_of_r('Read')
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call ezfio_set_mu_of_r_mu_of_r_disk(mu_of_r_prov)
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endif
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call wall_time(wall1)
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print*,'Time to provide mu_of_r = ',wall1-wall0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_hf, (n_points_final_grid) ]
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implicit none
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BEGIN_DOC
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! mu(r) computed with a HF wave function (assumes that HF MOs are stored in the EZFIO)
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!
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! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018) but for \Psi^B = HF^B
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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! in the two-body density matrix are excluded
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END_DOC
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integer :: ipoint
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double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
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PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
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print*,'providing mu_of_r_hf ...'
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call wall_time(wall0)
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sqpi = dsqrt(dacos(-1.d0))
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provide f_psi_hf_ab
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,f_hf,on_top,w_hf) &
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!$OMP ShARED (n_points_final_grid,mu_of_r_hf,f_psi_hf_ab,on_top_hf_mu_r,sqpi)
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do ipoint = 1, n_points_final_grid
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f_hf = f_psi_hf_ab(ipoint)
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on_top = on_top_hf_mu_r(ipoint)
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if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
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w_hf = 1.d+10
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else
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w_hf = f_hf / on_top
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endif
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mu_of_r_hf(ipoint) = w_hf * sqpi * 0.5d0
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide mu_of_r_hf = ',wall1-wall0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_of_r_psi_cas, (n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! mu(r) computed with a wave function developped in an active space
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!
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! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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! in the one- and two-body density matrix are excluded
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END_DOC
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integer :: ipoint,istate
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double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
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print*,'providing mu_of_r_psi_cas ...'
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call wall_time(wall0)
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sqpi = dsqrt(dacos(-1.d0))
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provide f_psi_cas_ab
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) &
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!$OMP SHARED (n_points_final_grid,mu_of_r_psi_cas,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states)
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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f_psi = f_psi_cas_ab(ipoint,istate)
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on_top = on_top_cas_mu_r(ipoint,istate)
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if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
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w_psi = 1.d+10
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else
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w_psi = f_psi / on_top
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endif
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mu_of_r_psi_cas(ipoint,istate) = w_psi * sqpi * 0.5d0
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enddo
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
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implicit none
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BEGIN_DOC
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! average value of mu(r) weighted with the total one-e density and divided by the number of electrons
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!
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! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
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!
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! in the one- and two-body density matrix are excluded
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END_DOC
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integer :: ipoint,istate
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double precision :: weight,density
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mu_average_prov = 0.d0
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do istate = 1, N_states
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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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density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) &
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+ one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
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if(mu_of_r_prov(ipoint,istate).gt.1.d+09)cycle
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mu_average_prov(istate) += mu_of_r_prov(ipoint,istate) * weight * density
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enddo
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mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
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enddo
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END_PROVIDER
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