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qp2/src/cas_based_on_top/cas_dens_rout.irp.f

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2020-04-07 11:42:29 +02:00
subroutine give_cas_density_in_r(core_dens,inact_dens,act_dens,total_cas_dens,r)
implicit none
BEGIN_DOC
! returns the different component of the density at grid point r(3) for a CAS wave function
!
! core_dens : density coming from the CORE orbitals
!
! inact_dens : density coming from the INACT orbitals
!
! act_dens(1/2,1:N_states) : active part of the alpha/beta electrons for all states
!
! total_cas_dens : total density of the cas wave function
!
! WARNING : if "no_core_density" == .True. then the core part of density is ignored in total_cas_dens
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out) :: core_dens, inact_dens, act_dens(2,N_states), total_cas_dens(N_states)
double precision, allocatable :: mos_array(:),act_mos(:)
allocate(mos_array(mo_num))
call give_all_mos_at_r(r,mos_array)
integer :: i,iorb,j,jorb,istate
! core part of the density
core_dens = 0.d0
do i = 1, n_core_orb
iorb = list_core(i)
core_dens += mos_array(iorb)*mos_array(iorb)
enddo
core_dens = core_dens * 2.d0
! inactive part of the density
inact_dens = 0.d0
do i = 1, n_inact_orb
iorb = list_inact(i)
inact_dens += mos_array(iorb)*mos_array(iorb)
enddo
inact_dens = inact_dens * 2.d0
allocate(act_mos(n_act_orb))
do i = 1, n_act_orb
iorb = list_act(i)
act_mos(i) = mos_array(iorb)
enddo
! active part of the density for alpha/beta and all states
act_dens = 0.d0
do istate = 1, N_states
do i = 1, n_act_orb
do j = 1, n_act_orb
act_dens(1,istate) += one_e_act_dm_alpha_mo_for_dft(j,i,istate) * act_mos(j) * act_mos(i)
act_dens(2,istate) += one_e_act_dm_beta_mo_for_dft(j,i,istate) * act_mos(j) * act_mos(i)
enddo
enddo
enddo
! TOTAL density for all states
do istate = 1, N_states
total_cas_dens(istate) = inact_dens + act_dens(1,istate) + act_dens(2,istate)
if(.not.no_core_density)then !!! YOU ADD THE CORE DENSITY
total_cas_dens(istate) += core_dens
endif
enddo
end