diff --git a/input/dft b/input/dft index be7c0f3..42a2366 100644 --- a/input/dft +++ b/input/dft @@ -1,12 +1,12 @@ # Restricted or unrestricted KS calculation - GOK-RKS + eDFT-UKS # exchange rung: # Hartree = 0 # LDA = 1: RS51,RMFL20 # GGA = 2: RB88 # Hybrid = 4 # Hartree-Fock = 666 - 1 RCC + 1 US51 # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 diff --git a/src/eDFT/print_unrestricted_individual_energy.f90 b/src/eDFT/print_unrestricted_individual_energy.f90 index 046db48..0702d86 100644 --- a/src/eDFT/print_unrestricted_individual_energy.f90 +++ b/src/eDFT/print_unrestricted_individual_energy.f90 @@ -16,7 +16,7 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc, double precision,intent(in) :: EJ(nsp,nEns) double precision,intent(in) :: Ex(nspin,nEns), Ec(nsp,nEns), Exc(nEns) double precision,intent(in) :: Eaux(nspin,nEns) - double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nspin,nEns) + double precision,intent(in) :: ExDD(nspin,nEns), EcDD(nsp,nEns), ExcDD(nsp,nEns) double precision,intent(in) :: Omx(nEns), Omc(nEns), Omxc(nEns) double precision,intent(in) :: Omaux(nEns) double precision,intent(in) :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) diff --git a/src/eDFT/unrestricted_auxiliary_energy.f90 b/src/eDFT/unrestricted_auxiliary_energy.f90 index cdb614c..6a474d0 100644 --- a/src/eDFT/unrestricted_auxiliary_energy.f90 +++ b/src/eDFT/unrestricted_auxiliary_energy.f90 @@ -45,6 +45,6 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux) iEns = 3 Eaux(1,iEns) = sum(eps(1:nO(1)+1,1)) - Eaux(2,iEns) = sum(eps(1:nO(2) ,2)) + Eaux(2,iEns) = sum(eps(1:nO(2),2)) end subroutine unrestricted_auxiliary_energy