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added function to compute mu(r) for a cas wave function in a given point in space

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This commit is contained in:
Emmanuel Giner 2020-04-23 11:13:05 +02:00
parent bef6175ee4
commit 20a66a79b5
1 changed files with 31 additions and 0 deletions
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src/mu_of_r/f_psi_i_a_v_utils.irp.f
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@ -311,3 +311,34 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
enddo
END_PROVIDER
subroutine give_mu_of_r_cas(r,istate,mu_of_r,f_psi,n2_psi)
implicit none
BEGIN_DOC
! returns mu(r), f_psi, n2_psi for a general cas wave function
END_DOC
integer, intent(in) :: istate
double precision, intent(in) :: r(3)
double precision, intent(out) :: mu_of_r,f_psi,n2_psi
double precision :: f_ii_val_ab,two_bod_dens_ii
double precision :: f_ia_val_ab,two_bod_dens_ia
double precision :: f_aa_val_ab,two_bod_dens_aa
double precision :: sqpi,w_psi
sqpi = dsqrt(dacos(-1.d0))
! inactive-inactive part of f_psi(r1,r2)
call give_f_ii_val_ab(r,r,f_ii_val_ab,two_bod_dens_ii)
! inactive-active part of f_psi(r1,r2)
call give_f_ia_val_ab(r,r,f_ia_val_ab,two_bod_dens_ia,istate)
! active-active part of f_psi(r1,r2)
call give_f_aa_val_ab(r,r,f_aa_val_ab,two_bod_dens_aa,istate)
f_psi = f_ii_val_ab + f_ia_val_ab + f_aa_val_ab
n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa
if(n2_psi.le.1.d-12.or.f_psi.le.0.d0.or.f_psi * n2_psi.lt.0.d0)then
w_psi = 1.d+10
else
w_psi = f_psi / n2_psi
endif
mu_of_r = w_psi * sqpi * 0.5d0
end