subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! Select GGA exchange functional for energy 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) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(3,nGrid) ! Output variables double precision :: Ex select case (DFA) case ('G96') call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case ('B88') call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case ('PBE') call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex) case default call print_warning('!!! GGA exchange energy not available !!!') stop end select end subroutine unrestricted_gga_exchange_energy