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