diff --git a/src/nwdft/scf_dft/dft_scf.F b/src/nwdft/scf_dft/dft_scf.F index d9f453417e..e0feb5aedc 100644 --- a/src/nwdft/scf_dft/dft_scf.F +++ b/src/nwdft/scf_dft/dft_scf.F @@ -1999,10 +1999,12 @@ c Tally up last energy c if (nExc.eq.1)then c jbecca START: adding in eelec here - Etnew = Ecore + Ecoul + Exc(1) + Edisp + eelec + Etnew = Ecore + Ecoul + Exc(1) + Edisp + eelec + + T tdots else c jbecca START: adding in eelec here - Etnew = Ecore + Ecoul + Exc(1) + Exc(2) + Edisp + eelec + Etnew = Ecore + Ecoul + Exc(1) + Exc(2) + Edisp + + E eelec + tdots endif c c Add in cosmo contributions