Commit 4adaecf4 by Francois Gygi

remove taum (unused). added Species.h header.


git-svn-id: http://qboxcode.org/svn/qb/trunk@408 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 55b74d98
......@@ -3,10 +3,11 @@
// EnergyFunctional.C
//
////////////////////////////////////////////////////////////////////////////////
// $Id: EnergyFunctional.C,v 1.21 2005-01-04 22:07:17 fgygi Exp $
// $Id: EnergyFunctional.C,v 1.22 2005-06-27 22:25:04 fgygi Exp $
#include "EnergyFunctional.h"
#include "Sample.h"
#include "Species.h"
#include "Wavefunction.h"
#include "SlaterDet.h"
#include "Basis.h"
......@@ -100,7 +101,6 @@ EnergyFunctional::EnergyFunctional(const Sample& s, const ChargeDensity& cd)
rhopst.resize(ngloc);
tau0.resize(nsp_);
taum.resize(nsp_);
fion_esr.resize(nsp_);
ftmp.resize(3*namax_);
......@@ -112,7 +112,6 @@ EnergyFunctional::EnergyFunctional(const Sample& s, const ChargeDensity& cd)
const int na = atoms.na(is);
tau0[is].resize(3*na);
taum[is].resize(3*na);
fion_esr[is].resize(3*na);
eself_ += na * s->eself();
......@@ -783,7 +782,7 @@ void EnergyFunctional::atoms_moved(void)
const AtomSet& atoms = s_.atoms;
int ngloc = vbasis_->localsize();
// fill tau0, taum with values in atom_list
// fill tau0 with values in atom_list
atoms.get_positions(tau0);
sf.update(tau0,*vbasis_);
......
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