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qp2/src/cas_based_on_top/cas_dens_prov.irp.f

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2020-04-07 11:42:29 +02:00
BEGIN_PROVIDER [double precision, one_e_cas_total_density ,(n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! one_e_cas_total_density = TOTAL DENSITY FOR a CAS wave function
!
! WARNING : if "no_core_density" == .True. then the core part of density is ignored
END_DOC
integer :: ipoint,i,j,istate
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
one_e_cas_total_density(ipoint,istate) = one_e_act_density_alpha(ipoint,istate) + one_e_act_density_beta(ipoint,istate) &
+ 2.d0 * inact_density(ipoint)
if(.not.no_core_density)then !!! YOU ADD THE CORE DENSITY
one_e_cas_total_density(ipoint,istate) += 2.d0 * core_density(ipoint)
endif
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_act_density_alpha,(n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! one_e_act_density_alpha = pure ACTIVE part of the DENSITY for ALPHA ELECTRONS
END_DOC
one_e_act_density_alpha = 0.d0
integer :: ipoint,i,j,istate
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
do i = 1, n_act_orb
do j = 1, n_act_orb
one_e_act_density_alpha(ipoint,istate) += one_e_act_dm_alpha_mo_for_dft(j,i,istate) * act_mos_in_r_array(j,ipoint) * act_mos_in_r_array(i,ipoint)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_act_density_beta,(n_points_final_grid,N_states) ]
implicit none
BEGIN_DOC
! one_e_act_density_beta = pure ACTIVE part of the DENSITY for BETA ELECTRONS
END_DOC
one_e_act_density_beta = 0.d0
integer :: ipoint,i,j,istate
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
do i = 1, n_act_orb
do j = 1, n_act_orb
one_e_act_density_beta(ipoint,istate) += one_e_act_dm_beta_mo_for_dft(j,i,istate) * act_mos_in_r_array(j,ipoint) * act_mos_in_r_array(i,ipoint)
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, inact_density, (n_points_final_grid) ]
implicit none
BEGIN_DOC
! INACTIVE part of the density for alpha/beta.
!
! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE INACTIVE,
!
! YOU MUST MULTIPLY BY TWO
END_DOC
integer :: i,j
inact_density = 0.d0
do i = 1, n_points_final_grid
do j = 1, n_inact_orb
inact_density(i) += inact_mos_in_r_array(j,i) **2
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, core_density, (n_points_final_grid) ]
implicit none
BEGIN_DOC
! CORE part of the density for alpha/beta.
!
! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE CORE,
!
! YOU MUST MULTIPLY BY TWO
END_DOC
integer :: i,j
core_density = 0.d0
do i = 1, n_points_final_grid
do j = 1, n_core_orb
core_density(i) += core_mos_in_r_array(j,i) **2
enddo
enddo
END_PROVIDER