subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex) ! Compute the exchange individual energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung integer,intent(in) :: DFA logical,intent(in) :: LDA_centered integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nCC double precision,intent(in) :: aCC(nCC,nEns-1) 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,nspin) double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: drhow(ncart,nGrid,nspin) double precision,intent(in) :: P(nBas,nBas,nspin,nEns) double precision,intent(in) :: rho(nGrid,nspin,nEns) double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered ! Output variables double precision,intent(out) :: LZx(nspin) double precision,intent(out) :: Ex(nspin,nEns) select case (rung) ! Hartree calculation case(0) Ex = 0d0 ! LDA functionals case(1) call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,& rhow,rho,Cx_choice,doNcentered,LZx,Ex) ! GGA functionals case(2) call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! MGGA functionals case(3) call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex) ! Hybrid functionals case(4) call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex) end select end subroutine exchange_individual_energy