Commit e9412b6d by Francois Gygi

Disable wf extrapolation if nite > 1


git-svn-id: http://qboxcode.org/svn/qb/trunk@819 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 28195668
......@@ -179,7 +179,7 @@ void BOSampleStepper::step(int niter)
const string atoms_dyn = s_.ctrl.atoms_dyn;
const string cell_dyn = s_.ctrl.cell_dyn;
const bool extrapolate_wf = atoms_dyn == "MD";
const bool extrapolate_wf = ( atoms_dyn == "MD" ) && ( nite_ == 1 );
const bool ntc_extrapolation =
s_.ctrl.debug.find("NTC_EXTRAPOLATION") != string::npos;
......@@ -364,10 +364,7 @@ void BOSampleStepper::step(int niter)
if ( !gs_only )
{
tmap["charge"].start();
if ( initial_atomic_density )
cd_.update_rhor();
else
cd_.update_density();
cd_.update_density();
tmap["charge"].stop();
ef_.update_vhxc();
......@@ -928,7 +925,7 @@ void BOSampleStepper::step(int niter)
if ( gs_only )
{
tmap["charge"].start();
if ( !initial_atomic_density ) cd_.update_density();
cd_.update_density();
tmap["charge"].stop();
ef_.update_vhxc();
......
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