subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec) ! Compute the unrestricted version of the correlation energy for hybrid functionals 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,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 (DFA) case('HF') Ec(:) = 0d0 case('B3LYP') aC = 0.81d0 call unrestricted_lda_correlation_energy('VWN3 ',nEns,wEns,nGrid,weight,rho,EcLDA) call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,EcGGA) Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) case('BHHLYP') call unrestricted_gga_correlation_energy('LYP ',nEns,wEns,nGrid,weight,rho,drho,Ec) case('PBE') call unrestricted_gga_correlation_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,Ec) case default call print_warning('!!! Hybrid correlation energy not available !!!') stop end select end subroutine unrestricted_hybrid_correlation_energy