Commit 8d59328c by Francois Gygi

increased factor used to determine number of neighboring cells used in

esr calculation


git-svn-id: http://qboxcode.org/svn/qb/trunk@718 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 032f5428
......@@ -15,7 +15,7 @@
// EnergyFunctional.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: EnergyFunctional.C,v 1.33 2008-09-08 15:56:18 fgygi Exp $
// $Id: EnergyFunctional.C,v 1.34 2009-08-30 00:22:57 fgygi Exp $
#include "EnergyFunctional.h"
#include "Sample.h"
......@@ -898,7 +898,7 @@ void EnergyFunctional::atoms_moved(void)
double rcps12 = sqrt ( rcps_[is1]*rcps_[is1]+rcps_[is2]*rcps_[is2] );
// convergence criterion for lattice sums:
// fac * rcps12 < ncell * d
const double fac = 6.0;
const double fac = 8.0;
const int ncell0 = (int) (fac * rcps12 / d0);
const int ncell1 = (int) (fac * rcps12 / d1);
const int ncell2 = (int) (fac * rcps12 / d2);
......
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