subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & rho,drho,Ex,Cx_choice) ! Compute the exchange 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) :: 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 ! Output variables double precision,intent(out) :: Ex select case (rung) ! Hartree calculation case(0) Ex = 0d0 ! LDA functionals case(1) call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& rho,Ex,Cx_choice) ! GGA functionals case(2) call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! MGGA functionals case(3) call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex) ! Hybrid functionals case(4) call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & rho,drho,Ex,Cx_choice) end select end subroutine unrestricted_exchange_energy