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restore smearing T*S contribution to the total energy removed by commit 035eb7d68d

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edoapra 2019-11-18 18:47:11 -08:00
parent f5a8c1863f
commit 315bee48e2
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1 changed files with 4 additions and 2 deletions
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6
src/nwdft/scf_dft/dft_scf.F
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@ -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