Commit 9d51b6eb by Francois Gygi

update to comply with SlaterDet interface


git-svn-id: http://qboxcode.org/svn/qb/trunk@430 cba15fb0-1239-40c8-b417-11db7ca47a34
parent dfcfb152
......@@ -3,7 +3,7 @@
// testSlaterDet.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: testSlaterDet.C,v 1.7 2003-08-18 22:43:04 fgygi Exp $
// $Id: testSlaterDet.C,v 1.8 2006-03-07 07:10:20 fgygi Exp $
#include "Context.h"
#include "SlaterDet.h"
......@@ -42,7 +42,7 @@ int main(int argc, char **argv)
Timer tm;
Context ctxt(npr,npc,'c');
Context ctxt(npr,npc);
SlaterDet sd(ctxt,kpoint);
cout << sd.context();
......@@ -55,10 +55,6 @@ int main(int argc, char **argv)
cout << " nst: " << sd.nst() << endl;
}
vector<double> occ(nst);
for ( int i = 0; i < nst; i++ )
occ[i] = 1.0;
err = sd.ortho_error();
if ( ctxt.myproc() == 0 )
cout << " Initial orthogonality error before rand " << err << endl;
......@@ -105,7 +101,7 @@ int main(int argc, char **argv)
<< sd.localmemsize() / 1048576.0 << endl;
}
cout << " ekin: " << setprecision(8) << sd.ekin(occ) << endl;
//cout << " ekin: " << setprecision(8) << sd.ekin(occ) << endl;
// compute charge density in real space
FourierTransform ft(sd.basis(),
......@@ -120,7 +116,7 @@ int main(int argc, char **argv)
cout << " compute_density..." << endl;
double weight = 1.0;
sd.compute_density(ft,occ,weight,&rho[0]);
sd.compute_density(ft,weight,&rho[0]);
tmrho.stop();
cout << " compute_density: CPU/Real: "
......
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