mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 02:23:51 +01:00
48 lines
1.4 KiB
Fortran
48 lines
1.4 KiB
Fortran
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
|