subroutine restricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & ERI,Pw,P,rhow,drhow,rho,drho,Ex,Cx_choice) ! 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 ! Local variables double precision :: ExLDA double precision :: ExGGA double precision :: ExHF ! Output variables double precision,intent(out) :: Ex select case (rung) ! Hartree calculation case(0) Ex = 0d0 ! LDA functionals case(1) call restricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA,Cx_choice) Ex = ExLDA ! GGA functionals case(2) call restricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA) Ex = ExGGA ! Hybrid functionals case(4) call print_warning('!!! Individual energies NYI for Hybrids !!!') stop ! Hartree-Fock calculation case(666) call restricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,ExHF) Ex = ExHF end select end subroutine restricted_exchange_individual_energy