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Do not add anything unless it was told to do so. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2475 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2008-02-22 17:20:18 +00:00
parent 7b16671a29
commit 9ac8d45353
1 changed files with 26 additions and 26 deletions
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52
src/QMCHamiltonians/HamiltonianFactory.cpp
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@ -226,32 +226,32 @@ namespace qmcplusplus {
cur = cur->next;
}
//This should be disabled
if(targetH->size() == 1)
{//no external potential is provided, use type
WARNMSG("Using pre-determined hamiltonian for molecular systems.")
PtclPoolType::iterator pit(ptclPool.find(source));
if(pit == ptclPool.end()) {
ERRORMSG("No ionic system " << source << " exists.")
return false;
}
ParticleSet* ion=(*pit).second;
if(PBCType) targetH->addOperator(new CoulombPBCAATemp(*targetPtcl),"ElecElec");
else targetH->addOperator(new CoulombPotentialAA(*targetPtcl),"ElecElec");
if(htype == "molecule" || htype=="coulomb")
{
if(PBCType) targetH->addOperator(new CoulombPBCABTemp(*ion,*targetPtcl),"Coulomb");
else targetH->addOperator(new CoulombPotentialAB(*ion,*targetPtcl),"Coulomb");
}
else
{
ERRORMSG(htype << " is diabled")
}
if(ion->getTotalNum()>1) {
if(PBCType) targetH->addOperator(new CoulombPBCAATemp(*ion),"IonIon");
else targetH->addOperator(new IonIonPotential(*ion),"IonIon");
}
}
////This should be disabled
//if(targetH->size() == 1)
//{//no external potential is provided, use type
// WARNMSG("Using pre-determined hamiltonian for molecular systems.")
// PtclPoolType::iterator pit(ptclPool.find(source));
// if(pit == ptclPool.end()) {
// ERRORMSG("No ionic system " << source << " exists.")
// return false;
// }
// ParticleSet* ion=(*pit).second;
// if(PBCType) targetH->addOperator(new CoulombPBCAATemp(*targetPtcl),"ElecElec");
// else targetH->addOperator(new CoulombPotentialAA(*targetPtcl),"ElecElec");
// if(htype == "molecule" || htype=="coulomb")
// {
// if(PBCType) targetH->addOperator(new CoulombPBCABTemp(*ion,*targetPtcl),"Coulomb");
// else targetH->addOperator(new CoulombPotentialAB(*ion,*targetPtcl),"Coulomb");
// }
// else
// {
// ERRORMSG(htype << " is diabled")
// }
// if(ion->getTotalNum()>1) {
// if(PBCType) targetH->addOperator(new CoulombPBCAATemp(*ion),"IonIon");
// else targetH->addOperator(new IonIonPotential(*ion),"IonIon");
// }
//}