Commit 063f16b8 by Francois Gygi

remove redundant lines in EnergyFunctional.C


git-svn-id: http://qboxcode.org/svn/qb/trunk@1779 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 6da804a1
......@@ -664,6 +664,7 @@ double EnergyFunctional::energy(bool compute_hpsi, Wavefunction& dwf,
ets_ = - wf_entropy * s_.ctrl.fermi_temp * boltz;
}
etotal_ = ekin_ + econf_ + eps_ + enl_ + ecoul_ + exc_ + ets_ + eexf_;
enthalpy_ = etotal_;
// Electric enthalpy
eefield_ = 0.0;
......@@ -686,12 +687,6 @@ double EnergyFunctional::energy(bool compute_hpsi, Wavefunction& dwf,
}
}
}
etotal_ = ekin_ + econf_ + eps_ + enl_ + ecoul_ + exc_ +
ets_ + eexf_;
enthalpy_ = etotal_;
if ( el_enth_ )
enthalpy_ += eefield_;
epv_ = 0.0;
if ( compute_stress )
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment