subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute the unrestricted version of the correlation energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung 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,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin) ! Local variables double precision :: EcLDA(nsp) double precision :: EcGGA(nsp) double precision :: aC ! Output variables double precision,intent(out) :: Ec(nsp) select case (rung) ! Hartree calculation case(0) Ec(:) = 0d0 ! LDA functionals case(1) call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec) ! GGA functionals case(2) call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Hybrid functionals case(4) aC = 0.81d0 call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,EcLDA) call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,EcGGA) Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) ! Hartree-Fock calculation case(666) Ec(:) = 0d0 end select end subroutine unrestricted_correlation_energy