diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index 1076e2aecb..6653ef47a1 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -1718,6 +1718,13 @@ c & 'Calculation failed to converge', 20, .true.) write(LuOut,*) endif +c +c Tally up last energy + if (nExc.eq.1)then + Etnew = Ecore + Ecoul + Exc(1) + Edisp + else + Etnew = Ecore + Ecoul + Exc(1) + Exc(2) + Edisp + endif c dft_time = dft_time+util_cpusec() if (nexc.le.1)then