subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & rho,drho,Ex,Cx_choice) ! Compute the exchange energy for hybrid functionals implicit none include 'parameters.h' ! Input variables character(len=12),intent(in) :: DFA logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: aCC_w1(3) double precision,intent(in) :: aCC_w2(3) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: nBas double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: FxHF(nBas,nBas) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) integer,intent(in) :: Cx_choice ! Local variables double precision :: ExLDA,ExGGA,ExHF double precision :: a0,aX ! Output variables double precision,intent(out) :: Ex select case (DFA) case ('HF') call unrestricted_fock_exchange_energy(nBas,P,FxHF,Ex) case ('B3LYP') a0 = 0.20d0 aX = 0.72d0 call unrestricted_lda_exchange_energy('S51 ',LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& rho,ExLDA,Cx_choice) call unrestricted_gga_exchange_energy('B88 ',nEns,wEns,nGrid,weight,rho,drho,ExGGA) call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = ExLDA & + a0*(ExHF - ExLDA) & + aX*(ExGGA - ExLDA) case ('BHHLYP') call unrestricted_gga_exchange_energy('B88 ',nEns,wEns,nGrid,weight,rho,drho,ExGGA) call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = 0.5d0*ExHF + 0.5d0*ExGGA case ('PBE') call unrestricted_gga_exchange_energy('PBE ',nEns,wEns,nGrid,weight,rho,drho,ExGGA) call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) Ex = 0.25d0*ExHF + 0.75d0*ExGGA case default call print_warning('!!! Hybrid exchange energy not available !!!') stop end select end subroutine unrestricted_hybrid_exchange_energy