subroutine restricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute the correlation potential implicit none include 'parameters.h' ! Input variables integer,intent(in) :: rung character(len=12),intent(in) :: DFA integer,intent(in) :: nEns double precision,intent(in) :: wEns(nEns) integer,intent(in) :: nGrid double precision,intent(in) :: weight(nGrid) integer,intent(in) :: 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) ! Local variables double precision,allocatable :: FcLDA(:,:) double precision,allocatable :: FcGGA(:,:) double precision :: aC ! Output variables double precision,intent(out) :: Fc(nBas,nBas) ! Memory allocation select case (rung) ! Hartree calculation case(0) Fc(:,:) = 0d0 ! LDA functionals case(1) call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),Fc(:,:)) ! GGA functionals case(2) call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:),drho(:,:),Fc(:,:)) ! Hybrid functionals case(4) allocate(FcLDA(nBas,nBas),FcGGA(nBas,nBas)) aC = 0.81d0 call lda_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),rho(:),FcLDA(:,:)) call gga_correlation_potential(DFA,nEns,wEns(:),nGrid,weight(:),nBas,AO(:,:),dAO(:,:,:),rho(:),drho(:,:),FcGGA(:,:)) Fc(:,:) = FcLDA(:,:) + aC*(FcGGA(:,:) - FcLDA(:,:)) ! Hartree-Fock calculation case(666) Fc(:,:) = 0d0 end select end subroutine restricted_correlation_potential