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minor change

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This commit is contained in:
Niri Govind 2014-05-09 05:37:39 +00:00
parent 7553910c78
commit 035eb7d68d
1 changed files with 7 additions and 0 deletions
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7
src/nwdft/scf_dft/dft_scf.F
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@ -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