mirror of https://github.com/QMCPACK/qmcpack.git
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:
parent
7b16671a29
commit
9ac8d45353
|
@ -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");
|
||||
// }
|
||||
//}
|
||||
|
||||
|
||||
|
||||
|
|
Loading…
Reference in New Issue