mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:03:37 +01:00
152 lines
5.0 KiB
Fortran
152 lines
5.0 KiB
Fortran
|
|
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
|
|
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
|
|
|