Commit 46150d88 by Francois Gygi

Removed test of cell < refcell during resize.


git-svn-id: http://qboxcode.org/svn/qb/trunk@202 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 2355909f
......@@ -3,7 +3,7 @@
// SlaterDet.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SlaterDet.C,v 1.25 2004-04-17 01:15:24 fgygi Exp $
// $Id: SlaterDet.C,v 1.26 2004-04-20 22:12:42 fgygi Exp $
#include "SlaterDet.h"
#include "FourierTransform.h"
......@@ -60,13 +60,15 @@ void SlaterDet::byteswap_double(size_t n, double* x)
void SlaterDet::resize(const UnitCell& cell, const UnitCell& refcell,
double ecut, int nst)
{
if ( basis_.refcell().volume() != 0.0 && !refcell.encloses(cell) )
{
cout << " SlaterDet::resize: warning" << endl;
cout << " SlaterDet::resize: cell=" << cell;
cout << " SlaterDet::resize: refcell=" << basis_.refcell();
//!! Test in next line should be replaced by test on basis min/max indices
//!! to signal change in basis vectors
//if ( basis_.refcell().volume() != 0.0 && !refcell.encloses(cell) )
//{
//!! << " SlaterDet::resize: warning" << endl;
//cout << " SlaterDet::resize: cell=" << cell;
//cout << " SlaterDet::resize: refcell=" << basis_.refcell();
//throw SlaterDetException("could not resize: cell not in refcell");
}
//}
try
{
......
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