100 lines
2.7 KiB
Fortran
100 lines
2.7 KiB
Fortran
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BEGIN_PROVIDER [double precision, one_e_cas_total_density ,(n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! one_e_cas_total_density = TOTAL DENSITY FOR a 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
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END_DOC
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integer :: ipoint,i,j,istate
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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one_e_cas_total_density(ipoint,istate) = one_e_act_density_alpha(ipoint,istate) + one_e_act_density_beta(ipoint,istate) &
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+ 2.d0 * inact_density(ipoint)
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if(.not.no_core_density)then !!! YOU ADD THE CORE DENSITY
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one_e_cas_total_density(ipoint,istate) += 2.d0 * core_density(ipoint)
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endif
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_act_density_alpha,(n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! one_e_act_density_alpha = pure ACTIVE part of the DENSITY for ALPHA ELECTRONS
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END_DOC
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one_e_act_density_alpha = 0.d0
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integer :: ipoint,i,j,istate
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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do i = 1, n_act_orb
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do j = 1, n_act_orb
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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)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, one_e_act_density_beta,(n_points_final_grid,N_states) ]
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implicit none
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BEGIN_DOC
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! one_e_act_density_beta = pure ACTIVE part of the DENSITY for BETA ELECTRONS
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END_DOC
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one_e_act_density_beta = 0.d0
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integer :: ipoint,i,j,istate
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do istate = 1, N_states
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do ipoint = 1, n_points_final_grid
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do i = 1, n_act_orb
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do j = 1, n_act_orb
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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)
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, inact_density, (n_points_final_grid) ]
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implicit none
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BEGIN_DOC
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! INACTIVE part of the density for alpha/beta.
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!
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! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE INACTIVE,
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!
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! YOU MUST MULTIPLY BY TWO
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END_DOC
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integer :: i,j
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inact_density = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, n_inact_orb
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inact_density(i) += inact_mos_in_r_array(j,i) **2
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, core_density, (n_points_final_grid) ]
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implicit none
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BEGIN_DOC
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! CORE part of the density for alpha/beta.
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!
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! WARNING :: IF YOU NEED THE TOTAL DENSITY COMING FROM THE CORE,
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!
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! YOU MUST MULTIPLY BY TWO
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END_DOC
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integer :: i,j
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core_density = 0.d0
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do i = 1, n_points_final_grid
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do j = 1, n_core_orb
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core_density(i) += core_mos_in_r_array(j,i) **2
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enddo
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enddo
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END_PROVIDER
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