subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) ! Compute the exchange potential for hybrid functionals implicit none include 'parameters.h' ! Input variables integer,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) :: 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 ! Local variables double precision,allocatable :: FxLDA(:,:),FxGGA(:,:) double precision :: a0,aX ! Output variables double precision,intent(out) :: Fx(nBas,nBas),FxHF(nBas,nBas) ! Memory allocation select case (DFA) case(1) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = FxHF(:,:) case(2) allocate(FxLDA(nBas,nBas),FxGGA(nBas,nBas)) a0 = 0.20d0 aX = 0.72d0 call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & nBas,AO,rho,FxLDA,Cx_choice) call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = FxLDA(:,:) & + a0*(FxHF(:,:) - FxLDA(:,:)) & + aX*(FxGGA(:,:) - FxLDA(:,:)) case(3) allocate(FxGGA(nBas,nBas)) call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.5d0*FxHF(:,:) + 0.5d0*FxGGA(:,:) case(4) allocate(FxGGA(nBas,nBas)) call unrestricted_gga_exchange_potential(3,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) Fx(:,:) = 0.25d0*FxHF(:,:) + 0.75d0*FxGGA(:,:) case default call print_warning('!!! Hybrid exchange potential not available !!!') stop end select end subroutine unrestricted_hybrid_exchange_potential