Commit f6cd6300 by Francois Gygi

rel1_11_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@151 cba15fb0-1239-40c8-b417-11db7ca47a34
parent cb09db7c
......@@ -3,7 +3,7 @@
// SampleReader.C:
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SampleReader.C,v 1.11 2003-12-02 20:26:05 fgygi Exp $
// $Id: SampleReader.C,v 1.12 2003-12-02 22:39:05 fgygi Exp $
#include "Sample.h"
......@@ -372,7 +372,6 @@ void SampleReader::readSample (Sample& s, const string uri, bool serial)
{
// receive density_matrix
vector<double> dmat_tmp(sd->nst());
cout << " SampleReader: dmat.size()=" << dmat_tmp.size() << endl;
sd->context().dbcast_recv(sd->nst(),1,&dmat_tmp[0],1,0,0);
sd->set_occ(dmat_tmp);
......
......@@ -3,7 +3,7 @@
// WavefunctionHandler.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: WavefunctionHandler.C,v 1.7 2003-10-02 17:35:51 fgygi Exp $
// $Id: WavefunctionHandler.C,v 1.8 2003-12-02 22:39:05 fgygi Exp $
#include "WavefunctionHandler.h"
#include "Wavefunction.h"
......@@ -284,9 +284,6 @@ void WavefunctionHandler::endElement(const XMLCh* const uri,
assert(sd != 0);
sd->context().dbcast_send(dmat.size(),1,&dmat[0],1);
sd->set_occ(dmat);
//for ( int i = 0; i < dmat.size(); i++ )
// cout << "WavefunctionHandler: dmat: " << i << " " << dmat[i] << endl;
}
else if ( locname == "grid_function")
{
......
......@@ -43,6 +43,11 @@ determine library search path, even if makefile specifies another path.
Created a libxerces-c.a using objects in $XERCESCDIR/lib and linked statically.
This will avoid the problem of needing libxerces-c.so when using qbox.
--------------------------------------------------------------------------------
rel1_11_1
Fixed uninitialized var eta_ in MDIonicStepper that caused errors on AIX.
Known problem: elan allocation failure on mcr when writing h2o64 sample
using 140 tasks on 70 nodes.
--------------------------------------------------------------------------------
rel1_11_0
BOSampleStepper: changed to do extrapolation and ionic move before
smoothing the wf. Uses wf velocity if available. Creates it if not
......
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