Commit 4e0d3995 by Francois Gygi

Check that only the k=0 point is used


git-svn-id: http://qboxcode.org/svn/qb/trunk@883 cba15fb0-1239-40c8-b417-11db7ca47a34
parent a65010d4
......@@ -29,6 +29,17 @@ int ComputeMLWFCmd::action(int argc, char **argv)
Wavefunction& wf = s->wf;
SlaterDet& sd = *(wf.sd(0,0));
// Check that only the k=0 point is used
if ( wf.nkp()>1 || !sd.basis().real() )
{
if ( ui->onpe0() )
{
cout << " ComputeMLWFCmd::action: compute_mlwf can only be used at\n"
<< " the Gamma point (k=0)" << endl;
}
return 1;
}
MLWFTransform* mlwft = new MLWFTransform(sd);
mlwft->compute_transform();
......
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