subroutine unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) ! Compute the correlation potential for hybrid functionals implicit none include 'parameters.h' ! Input variables 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,nspin) double precision,intent(in) :: drho(ncart,nGrid,nspin) ! Local variables double precision,allocatable :: FcLDA(:,:,:) double precision,allocatable :: FcGGA(:,:,:) double precision :: aC ! Output variables double precision,intent(out) :: Fc(nBas,nBas,nspin) ! Memory allocation select case (DFA) case('HF') Fc(:,:,:) = 0d0 case('B3LYP') allocate(FcLDA(nBas,nBas,nspin),FcGGA(nBas,nBas,nspin)) aC = 0.81d0 call unrestricted_lda_correlation_potential('VWN3 ',nEns,wEns,nGrid,weight,nBas,AO,rho,FcLDA) call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FcGGA) Fc(:,:,:) = FcLDA(:,:,:) + aC*(FcGGA(:,:,:) - FcLDA(:,:,:)) case('BHHLYP') allocate(FcGGA(nBas,nBas,nspin)) call unrestricted_gga_correlation_potential('LYP ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case('PBE') allocate(FcGGA(nBas,nBas,nspin)) call unrestricted_gga_correlation_potential('PBE ',nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc) case default call print_warning('!!! Hybrid correlation potential not available !!!') stop end select end subroutine unrestricted_hybrid_correlation_potential