diff --git a/src/BOSampleStepper.C b/src/BOSampleStepper.C
index 4664979..90f817d 100644
--- a/src/BOSampleStepper.C
+++ b/src/BOSampleStepper.C
@@ -161,7 +161,6 @@ void BOSampleStepper::initialize_density(void)
////////////////////////////////////////////////////////////////////////////////
void BOSampleStepper::step(int niter)
{
- const double boltz = 1.0 / ( 11605.0 * 2.0 * 13.6058 );
const Context& ctxt = s_.ctxt_;
const bool onpe0 = ctxt.onpe0();
@@ -909,21 +908,21 @@ void BOSampleStepper::step(int niter)
}
// update occupation numbers if fractionally occupied states
- // compute weighted sum of eigenvalues and entropy term
-
+ // compute weighted sum of eigenvalues
// default value if no fractional occupation
double w_eigenvalue_sum = 2.0 * eigenvalue_sum;
- const double wf_entropy = wf.entropy();
if ( fractional_occ )
{
wf.update_occ(s_.ctrl.fermi_temp);
+#if 0
if ( onpe0 )
{
cout << " Wavefunction entropy: " << wf_entropy << endl;
cout << " Entropy contribution to free energy: "
<< - wf_entropy * s_.ctrl.fermi_temp * boltz << endl;
}
+#endif
w_eigenvalue_sum = 0.0;
for ( int ispin = 0; ispin < wf.nspin(); ispin++ )
{
@@ -942,9 +941,7 @@ void BOSampleStepper::step(int niter)
// Harris-Foulkes estimate of the total energy
etotal_int = w_eigenvalue_sum - ef_.ehart_e() + ef_.ehart_p() +
- ef_.esr() - ef_.eself() + ef_.dxc();
- double enthalpy = ef_.enthalpy() -
- wf_entropy * s_.ctrl.fermi_temp * boltz;
+ ef_.esr() - ef_.eself() + ef_.dxc() + ef_.ets();
#ifdef DEBUG
if ( onpe0 )
{
@@ -964,11 +961,6 @@ void BOSampleStepper::step(int niter)
cout.setf(ios::right,ios::adjustfield);
cout << " " << setprecision(8) << setw(15)
<< etotal_int << " \n";
- if ( compute_stress || ef_.el_enth() )
- {
- cout << " " << setw(15)
- << enthalpy << " \n" << flush;
- }
}
if ( itscf > 0 )