subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & ERI,Pw,P,rhow,drhow,rho,drho,Cx_choice,doNcentered,kappa,Ex) ! Compute the exchange individual energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung 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) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: Pw(nBas,nBas) double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: drhow(ncart,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered double precision,intent(in) :: kappa ! Local variables double precision :: ExLDA double precision :: ExGGA double precision :: ExMGGA double precision :: ExHF ! Output variables double precision,intent(out) :: Ex select case (rung) ! Hartree calculation case(0) Ex = 0d0 ! LDA functionals case(1) call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& rhow,rho,Cx_choice,doNcentered,kappa,ExLDA) Ex = ExLDA ! GGA functionals case(2) call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA) Ex = ExGGA ! MGGA functionals case(3) call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA) Ex = ExMGGA ! Hybrid functionals case(4) call print_warning('!!! Individual energies NYI for Hybrids !!!') end select end subroutine unrestricted_exchange_individual_energy