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Added average mu(r) with rho^2

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This commit is contained in:
Anthony Scemama 2025-02-28 18:04:16 +01:00
parent bf7734deb1
commit 61ddf14ab9
2 changed files with 30 additions and 3 deletions
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3
plugins/local/basis_correction/print_routine.irp.f
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@ -79,7 +79,8 @@ subroutine print_basis_correction
print*,''
print*,'**************'
do istate = 1, N_states
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate)
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) [rho ], state ',istate,' = ',mu_average_prov(istate)
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) [rho^2], state ',istate,' = ',mu_average_prov2(istate)
enddo
end

30
src/mu_of_r/mu_of_r_conditions.irp.f
View File

@ -211,7 +211,7 @@
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
BEGIN_PROVIDER [double precision, mu_average_prov, (N_states)]
implicit none
BEGIN_DOC
! average value of mu(r) weighted with the total one-e density and divided by the number of electrons
@ -233,7 +233,33 @@
enddo
mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
enddo
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_average_prov2, (N_states)]
implicit none
BEGIN_DOC
! average value of mu(r) weighted with square of the total one-e density
!
! !!!!!! WARNING !!!!!! if no_core_density == .True. then all contributions from the core orbitals
!
! in the one- and two-body density matrix are excluded
END_DOC
integer :: ipoint,istate
double precision :: weight,density,norm
mu_average_prov2 = 0.d0
do istate = 1, N_states
norm = 0.d0
do ipoint = 1, n_points_final_grid
weight =final_weight_at_r_vector(ipoint)
density = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) &
+ one_e_dm_and_grad_beta_in_r(4,ipoint,istate)
if(mu_of_r_prov(ipoint,istate).gt.1.d+09)cycle
mu_average_prov2(istate) += mu_of_r_prov(ipoint,istate) * weight * density*density
norm = norm + density*density*weight
enddo
mu_average_prov2(istate) = mu_average_prov2(istate) / norm
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, mu_of_r_projector_mo, (n_points_final_grid) ]