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mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:41 +01:00
QuAcK/src/eDFT/unrestricted_gga_exchange_potential.f90

49 lines
1.2 KiB
Fortran

subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
! Select GGA exchange functional for potential calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
! Output variables
double precision,intent(out) :: Fx(nBas,nBas)
! Select GGA exchange functional
select case (DFA)
case (1)
call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case (2)
call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case (3)
call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case default
call print_warning('!!! GGA exchange potential not available !!!')
stop
end select
end subroutine unrestricted_gga_exchange_potential