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