Commit 82246818 by Francois Gygi

renamed nscf_converged to nonscf_converged.

removed printing of delta_ehart and delta_eigsum at each step.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1304 cba15fb0-1239-40c8-b417-11db7ca47a34
parent ecb16b50
......@@ -838,7 +838,7 @@ void BOSampleStepper::step(int niter)
// repeat until the change in etotal_int or in the
// eigenvalue sum is smaller than a fraction of the change in
// Hartree energy in the last scf iteration
bool nscf_converged = false;
bool nonscf_converged = false;
if ( itscf > 0 )
ehart_m = ehart;
ehart = ef_.ehart();
......@@ -852,7 +852,7 @@ void BOSampleStepper::step(int niter)
double eigenvalue_sum, eigenvalue_sum_m;
// if nite == 0: do 1 iteration, no screening in charge mixing
// if nite > 0: do nite iterations, use screening in charge mixing
while ( !nscf_converged && ite < max(nite_,1) )
while ( !nonscf_converged && ite < max(nite_,1) )
{
double energy = ef_.energy(true,dwf,false,fion,false,sigma_eks);
double enthalpy = energy;
......@@ -900,7 +900,7 @@ void BOSampleStepper::step(int niter)
{
#if 0
double delta_etotal_int = fabs(etotal_int - etotal_int_m);
nscf_converged |= (delta_etotal_int < 0.01 * delta_ehart);
nonscf_converged |= (delta_etotal_int < 0.01 * delta_ehart);
if ( onpe0 )
{
cout << " BOSampleStepper::step: delta_e_int: "
......@@ -910,7 +910,8 @@ void BOSampleStepper::step(int niter)
}
#else
double delta_eig_sum = fabs(eigenvalue_sum - eigenvalue_sum_m);
nscf_converged |= (delta_eig_sum < 0.01 * delta_ehart);
nonscf_converged |= (delta_eig_sum < 0.01 * delta_ehart);
#ifdef DEBUG
if ( onpe0 )
{
cout << " BOSampleStepper::step delta_eig_sum: "
......@@ -919,6 +920,7 @@ void BOSampleStepper::step(int niter)
<< delta_ehart << endl;
}
#endif
#endif
}
ite++;
......
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