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qp2/src/mu_of_r/mu_of_r_conditions.irp.f

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2020-04-07 11:01:24 +02:00
BEGIN_PROVIDER [double precision, mu_of_r_prov, (n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! general variable for mu(r)
!
! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the two-body density matrix are excluded
END_DOC
integer :: ipoint,istate
double precision :: wall0,wall1
print*,'providing mu_of_r ...'
! PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
call wall_time(wall0)
if (read_mu_of_r) then
print*,'Reading mu(r) from disk ...'
call ezfio_get_mu_of_r_mu_of_r_disk(mu_of_r_prov)
return
endif
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
if(mu_of_r_potential.EQ."hf")then
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
else if(mu_of_r_potential.EQ."cas_ful".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)
else
print*,'you requested the following mu_of_r_potential'
print*,mu_of_r_potential
print*,'which does not correspond to any of the options for such keyword'
stop
endif
enddo
enddo
if (write_mu_of_r) then
print*,'Writing mu(r) on disk ...'
call ezfio_set_mu_of_r_io_mu_of_r('Read')
call ezfio_set_mu_of_r_mu_of_r_disk(mu_of_r_prov)
endif
call wall_time(wall1)
print*,'Time to provide mu_of_r = ',wall1-wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_hf, (n_points_final_grid) ]
implicit none
BEGIN_DOC
! mu(r) computed with a HF wave function (assumes that HF MOs are stored in the EZFIO)
!
! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018) but for \Psi^B = HF^B
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the two-body density matrix are excluded
END_DOC
integer :: ipoint
double precision :: wall0,wall1,f_hf,on_top,w_hf,sqpi
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
print*,'providing mu_of_r_hf ...'
call wall_time(wall0)
sqpi = dsqrt(dacos(-1.d0))
provide f_psi_hf_ab
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,f_hf,on_top,w_hf) &
!$OMP ShARED (n_points_final_grid,mu_of_r_hf,f_psi_hf_ab,on_top_hf_mu_r,sqpi)
do ipoint = 1, n_points_final_grid
f_hf = f_psi_hf_ab(ipoint)
on_top = on_top_hf_mu_r(ipoint)
if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then
w_hf = 1.d+10
else
w_hf = f_hf / on_top
endif
mu_of_r_hf(ipoint) = w_hf * sqpi * 0.5d0
enddo
!$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide mu_of_r_hf = ',wall1-wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_psi_cas, (n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! mu(r) computed with a wave function developped in an active space
!
! corresponds to Eq. (37) of J. Chem. Phys. 149, 194301 (2018)
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the one- and two-body density matrix are excluded
END_DOC
integer :: ipoint,istate
double precision :: wall0,wall1,f_psi,on_top,w_psi,sqpi
print*,'providing mu_of_r_psi_cas ...'
call wall_time(wall0)
sqpi = dsqrt(dacos(-1.d0))
provide f_psi_cas_ab
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint,f_psi,on_top,w_psi,istate) &
!$OMP SHARED (n_points_final_grid,mu_of_r_psi_cas,f_psi_cas_ab,on_top_cas_mu_r,sqpi,N_states)
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
f_psi = f_psi_cas_ab(ipoint,istate)
on_top = on_top_cas_mu_r(ipoint,istate)
if(on_top.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * on_top.lt.0.d0)then
w_psi = 1.d+10
else
w_psi = f_psi / on_top
endif
mu_of_r_psi_cas(ipoint,istate) = w_psi * sqpi * 0.5d0
enddo
enddo
!$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide mu_of_r_psi_cas = ',wall1-wall0
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
implicit none
BEGIN_DOC
! average value of mu(r) weighted with the total one-e density and divised by the number of electrons
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the one- and two-body density matrix are excluded
END_DOC
integer :: ipoint,istate
double precision :: weight,density
mu_average_prov = 0.d0
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
weight =final_weight_at_r_vector(ipoint)
density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) &
+ one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
if(mu_of_r_prov(ipoint,istate).gt.1.d+09)cycle
mu_average_prov(istate) += mu_of_r_prov(ipoint,istate) * weight * density
enddo
mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
enddo
END_PROVIDER
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