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qp2/src/cas_based_on_top/cas_based_density.irp.f

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2020-04-07 11:42:29 +02:00
program cas_based_density
implicit none
BEGIN_DOC
! TODO : Small example to use the different quantities in this plugin
END_DOC
!! You force QP2 to read the wave function in the EZFIO folder
!! It is assumed that all Slater determinants in the wave function
!! belongs to an active space defined by core, inactive and active list of orbitals
read_wf = .True.
touch read_wf
call routine_test_cas_based_density
end
subroutine routine_test_cas_based_density
implicit none
integer :: ipoint, istate
double precision :: accu_n_elec(N_states),accu_n_elec_2(N_states)
! PROVIDERS
accu_n_elec = 0.d0
do istate = 1, N_states
do ipoint = 1, n_points_final_grid
accu_n_elec(istate) += one_e_cas_total_density(ipoint,istate) * final_weight_at_r_vector(ipoint)
enddo
print*,'istate = ',istate
print*,'accu_n_elec = ',accu_n_elec(istate)
enddo
! ROUTINES
double precision :: r(3),core_dens,inact_dens,act_dens(2,N_states),total_cas_dens(N_states)
accu_n_elec_2 = 0.d0
do ipoint = 1, n_points_final_grid
r(:) = final_grid_points(:,ipoint)
call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_cas_dens,r)
do istate = 1, N_states
accu_n_elec_2(istate) += total_cas_dens(istate) * final_weight_at_r_vector(ipoint)
enddo
enddo
do istate = 1, N_states
print*,'istate = ',istate
print*,'accu_n_elec = ',accu_n_elec_2(istate)
enddo
end