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 character(len=12),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 ('G96') call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) case ('B88') call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx) case ('PBE') 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