subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice,doNcentered) ! Compute the exchange potential 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) :: P(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: AO(nBas,nGrid) double precision,intent(in) :: dAO(ncart,nBas,nGrid) double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: drho(ncart,nGrid) integer,intent(in) :: Cx_choice logical,intent(in) :: doNcentered ! Local variables double precision,allocatable :: FxLDA(:,:),FxGGA(:,:) double precision :: cX,aX ! Output variables double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas) ! Memory allocation select case (rung) ! Hartree calculation case(0) Fx(:,:) = 0d0 ! LDA functionals case(1) call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Fx,& Cx_choice,doNcentered) ! GGA functionals case(2) call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! MGGA functionals case(3) call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx) ! Hybrid functionals case(4) call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) end select end subroutine unrestricted_exchange_potential