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119 lines
3.8 KiB
Fortran
119 lines
3.8 KiB
Fortran
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subroutine give_core_inact_act_density_in_r(r,mos_array,core_density_in_r,inact_density_in_r,act_density_in_r, total_density)
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implicit none
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double precision, intent(in) :: r(3),mos_array(mo_num)
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double precision, intent(out):: core_density_in_r,inact_density_in_r,act_density_in_r(2,N_states),total_density(N_states)
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BEGIN_DOC
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! core, inactive and active part of the density for alpha/beta electrons
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!
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! the density coming from the core and inactive are the same for alpha/beta electrons
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!
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! act_density(1/2, i) = alpha/beta density for the ith state
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!
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! total_density(i) = 2 * (core_density_in_r+inact_density_in_r) + act_density_in_r(1,i) + act_density_in_r(2,i)
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END_DOC
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integer :: i,j,istate
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core_density_in_r = 0.d0
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do i = 1, n_core_orb
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j = list_core(i)
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core_density_in_r += mos_array(j) * mos_array(j)
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enddo
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inact_density_in_r = 0.d0
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do i = 1, n_inact_orb
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j = list_inact(i)
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inact_density_in_r += mos_array(j) * mos_array(j)
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enddo
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double precision, allocatable :: act_mos(:)
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double precision :: tmp
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allocate(act_mos(n_act_orb))
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do i = 1, n_act_orb
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j = list_act(i)
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act_mos(i) = mos_array(j)
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enddo
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act_density_in_r = 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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tmp = act_mos(i) * act_mos(j)
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act_density_in_r(1,istate) += tmp * one_e_act_dm_alpha_mo_for_dft(j,i,istate)
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act_density_in_r(2,istate) += tmp * one_e_act_dm_beta_mo_for_dft(j,i,istate)
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enddo
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enddo
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total_density(istate) = 2.d0 * (core_density_in_r + inact_density_in_r) + act_density_in_r(1,istate) + act_density_in_r(2,istate)
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enddo
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end
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subroutine give_active_on_top_in_r_one_state(r,istate,mos_array,act_on_top)
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implicit none
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BEGIN_DOC
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! gives the purely active on-top pair density for a given state
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END_DOC
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integer, intent(in) :: istate
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double precision, intent(in) :: r(3),mos_array(mo_num)
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double precision, intent(out) :: act_on_top
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double precision :: phi_i,phi_j,phi_k,phi_l
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integer :: i,j,k,l
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double precision, allocatable :: act_mos(:)
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double precision :: tmp
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allocate(act_mos(n_act_orb))
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do i = 1, n_act_orb
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j = list_act(i)
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act_mos(i) = mos_array(j)
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enddo
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act_on_top = 0.d0
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do l = 1, n_act_orb
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phi_l = act_mos(l)
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do k = 1, n_act_orb
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phi_k = act_mos(k)
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do j = 1, n_act_orb
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phi_j = act_mos(j)
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tmp = phi_l * phi_k * phi_j
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do i = 1, n_act_orb
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phi_i = act_mos(i)
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! 1 2 1 2
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act_on_top += act_2_rdm_ab_mo(i,j,k,l,istate) * tmp * phi_i
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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
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subroutine give_on_top_in_r_one_state(r,istate,on_top_in_r)
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implicit none
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integer, intent(in) :: istate
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double precision, intent(in) :: r(3)
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double precision, intent(out) :: on_top_in_r
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BEGIN_DOC
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! on top pair density in r for the state istate a CAS-BASED wf
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!
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! note that if no_core_density .EQ. .True., all core contributions are excluded
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END_DOC
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double precision, allocatable :: mos_array(:)
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provide act_2_rdm_ab_mo one_e_act_dm_alpha_mo_for_dft one_e_act_dm_beta_mo_for_dft
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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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double precision :: core_density_in_r, inact_density_in_r, act_density_in_r(2,N_states), total_density(N_states)
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double precision :: act_on_top,core_inact_dm
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! getting the different part of the density in r
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call give_core_inact_act_density_in_r(r,mos_array,core_density_in_r,inact_density_in_r,act_density_in_r, total_density)
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! getting the purely active part of the density in r
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call give_active_on_top_in_r_one_state(r,istate,mos_array,act_on_top)
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if(no_core_density) then
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core_inact_dm = inact_density_in_r
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else
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core_inact_dm = core_density_in_r + inact_density_in_r
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endif
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on_top_in_r = act_on_top + core_inact_dm * (act_density_in_r(1,istate) + act_density_in_r(2,istate)) + core_inact_dm*core_inact_dm
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end
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