subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO, & nO,nV,T,V,ERI,ENuc,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,E,Om) ! Compute individual energies as well as excitation energies implicit none include 'parameters.h' ! Input variables integer,intent(in) :: x_rung,c_rung character(len=12),intent(in) :: x_DFA,c_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) integer,intent(in) :: nO(nspin),nV(nspin) double precision,intent(in) :: T(nBas,nBas) double precision,intent(in) :: V(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ENuc double precision,intent(in) :: Pw(nBas,nBas) double precision,intent(in) :: rhow(nGrid,nspin) double precision,intent(in) :: drhow(ncart,nGrid,nspin) double precision,intent(in) :: P(nBas,nBas,nspin,nEns) double precision,intent(in) :: rho(nGrid,nspin,nEns) double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns) double precision,intent(in) :: J(nBas,nBas,nspin) double precision,intent(in) :: Fx(nBas,nBas,nspin) double precision,intent(in) :: FxHF(nBas,nBas,nspin) double precision,intent(in) :: Fc(nBas,nBas,nspin) ! Local variables double precision :: ET(nspin,nEns) double precision :: EV(nspin,nEns) double precision :: EJ(nsp,nEns) double precision :: Ex(nspin,nEns) double precision :: Ec(nsp,nEns) double precision :: EcLZ(nsp) double precision :: EcDD(nsp,nEns) double precision,external :: trace_matrix integer :: ispin,iEns ! Output variables double precision,intent(out) :: E(nEns) double precision,intent(out) :: Om(nEns) !------------------------------------------------------------------------ ! Kinetic energy !------------------------------------------------------------------------ do ispin=1,nspin do iEns=1,nEns ET(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),T(:,:))) end do end do !------------------------------------------------------------------------ ! Potential energy !------------------------------------------------------------------------ do iEns=1,nEns do ispin=1,nspin EV(ispin,iEns) = trace_matrix(nBas,matmul(P(:,:,ispin,iEns),V(:,:))) end do end do !------------------------------------------------------------------------ ! Hartree energy !------------------------------------------------------------------------ do iEns=1,nEns do ispin=1,nspin call hartree_coulomb(nBas,P(:,:,ispin,iEns),ERI,J(:,:,ispin)) end do EJ(1,iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1))) EJ(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) EJ(3,iEns) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2))) end do !------------------------------------------------------------------------ ! Exchange energy !------------------------------------------------------------------------ do iEns=1,nEns do ispin=1,nspin call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),ERI(:,:,:,:), & AO(:,:),dAO(:,:,:),rho(:,ispin,iEns),drho(:,:,ispin,iEns),Fx(:,:,ispin),FxHF(:,:,ispin)) call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),FxHF(:,:,ispin), & rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns)) end do end do !------------------------------------------------------------------------ ! Correlation energy !------------------------------------------------------------------------ do iEns=1,nEns call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:), & rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns)) end do !------------------------------------------------------------------------ ! Compute Levy-Zahariev shift !------------------------------------------------------------------------ call correlation_Levy_Zahariev_shift(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rho(:,:,:),drho(:,:,:,:),EcLZ(:)) !------------------------------------------------------------------------ ! Compute derivative discontinuities !------------------------------------------------------------------------ call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),EcDD(:,:)) !------------------------------------------------------------------------ ! Total energy !------------------------------------------------------------------------ do iEns=1,nEns E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) & + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcLZ(:)) + sum(EcDD(:,iEns)) end do !------------------------------------------------------------------------ ! Excitation energies !------------------------------------------------------------------------ do iEns=1,nEns Om(iEns) = E(iEns) - E(1) end do !------------------------------------------------------------------------ ! Dump results !------------------------------------------------------------------------ call print_individual_energy(nEns,EJ,Ex,Ec,EcLZ,EcDD,E,Om) end subroutine individual_energy