mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-13 01:23:52 +01:00
31 lines
1.6 KiB
Fortran
31 lines
1.6 KiB
Fortran
|
|
subroutine GGA_sr_type_functionals(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, &
|
|
ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, &
|
|
ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b )
|
|
implicit none
|
|
BEGIN_DOC
|
|
! routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction
|
|
END_DOC
|
|
double precision, intent(in) :: mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b
|
|
double precision, intent(out) :: ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b
|
|
double precision, intent(out) :: ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b
|
|
double precision :: rhoc,rhoo,sigmacc,sigmaco,sigmaoo,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo
|
|
|
|
|
|
! exhange energy and potentials
|
|
call ex_pbe_sr(mu,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b)
|
|
|
|
! convertion from (alpha,beta) formalism to (closed, open) formalism
|
|
call rho_ab_to_rho_oc(rho_a,rho_b,rhoo,rhoc)
|
|
call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco)
|
|
|
|
! correlation energy and potentials
|
|
call ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo)
|
|
|
|
! convertion from (closed, open) formalism to (alpha,beta) formalism
|
|
call v_rho_oc_to_v_rho_ab(vrhoo,vrhoc,vc_rho_a,vc_rho_b)
|
|
call v_grad_rho_oc_to_v_grad_rho_ab(vsigmaoo,vsigmacc,vsigmaco,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b)
|
|
end
|
|
|
|
|